Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(8S,9R,10S,11S,13S,14S,16S,17R)-4,4-Dichloro-16?-methyl-3,20-dioxo-17,21-bis-(propano-yloxy)-5?,8?-epoxy-pregna-1,9-diene.

ABSTRACT: The title compound, C(28)H(34)Cl(2)O(7), is a derivative of the glucocorticoid steroid beclomethasone dipropionate. It features an expoxide linkage [angle at oxygen = 96.6?(2)°]. The dichlorocyclohexenone ring adopts an envelope conformation, with the C atom bearing the two Cl substituents representing the flap. The dichloro-methyl C atom deviates by 0.471?(4)?Å from the plane defined by the other five atoms, whose maximum r.m.s. deviation is 0.04?Å.

SUBMITTER: Ketuly KA

PROVIDER: S-EPMC2970074 | biostudies-literature | 2009 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(8S,9R,10S,11S,13S,14S,16S,17R)-4,4-Dichloro-16β-methyl-3,20-dioxo-17,21-bis-(propano-yloxy)-5β,8β-epoxy-pregna-1,9-diene.

Ketuly Kamal Aziz KA A Hadi A Hamid AH Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20090722 Pt 9

The title compound, C(28)H(34)Cl(2)O(7), is a derivative of the glucocorticoid steroid beclomethasone dipropionate. It features an expoxide linkage [angle at oxygen = 96.6 (2)°]. The dichlorocyclohexenone ring adopts an envelope conformation, with the C atom bearing the two Cl substituents representing the flap. The dichloro-methyl C atom deviates by 0.471 (4) Å from the plane defined by the other five atoms, whose maximum r.m.s. deviation is 0.04 Å. ...[more]

PMID: 21577621

Similar Datasets

(4R,5R,6S,7R,8S,9R,10S,13S)-7,8β-Epoxy-momilactone-A.

Project description:The title compound, C(20)H(26)O(4), was extracted from Leucas Urticifolia, a wild Lamiaceae herb distributed in the Punjab, Baluchistan, Sindh and the Rajputana desert of Pakistan. The plant is utilized for various medicinal applications by the local community. The title compound is based on the pimarane-diterpene skeleton. The mol-ecule exhibits an ep-oxy ring fused to momilactone-A, leading to a penta-cyclic mol-ecular structure. The absolute configuration was assigned by comparison with the crystal structure of momilactone, but needs further verification. The crystal structure is governed by four inter-molecular hydrogen-bond inter-actions of the C-H⋯O type.

| S-EPMC2961202 | biostudies-literature

(1R,2R,5R,6S,9R,10S,13S,14S,18R)-1,6,7,8,9,14,15,16,17,17,18-Undeca-chloro-penta-cyclo-[12.2.1.1.0.0]octa-deca-7,15-diene.

Project description:The title compound, C(18)H(13)Cl(11), is an undecachlorinated commercial flame retardant. The asymmetric unit contains two independent half-mol-ecules. The complete mol-ecules are generated by crystallographic inversion symmetry, causing the terminal H atoms and one of the Cl atoms to be disordered equally over two sites in each mol-ecule. The central eight-membered rings are in chair-type conformations. In the crystal structure, there is a single weak inter-molecular C-H⋯Cl hydrogen bond.

| S-EPMC2961815 | biostudies-literature

(1R,2R,5R,6R,9S,10S,13S,14S)-1,6,7,8,9,14,15,16,17,17-Decachloro-penta-cyclo-[12.2.1.1.0.0]octa-deca-7,15-diene.

Project description:The title compound, C(18)H(14)Cl(10), is a decachlorinated commercial flame retardant. The structure determination confirms the relative stereochemistry. The central eight-membered ring is in a chair-type conformation. In the crystal structure, there are no significant inter-molecular inter-actions and mol-ecules are separated by normal van der Waals distances.

| S-EPMC2961698 | biostudies-literature

(1S,3R,8S,9R,10S)-2,2-Dichloro-3,7,7,10-tetra-methyl-9,10-ep-oxy-tricyclo-[6.4.0.0]dodeca-ne.

Project description:The title compound, C(16)H(24)Cl(2)O, was synthesized from ?-himachalene (3,5,5,9-tetra-methyl-2,4a,5,6,7,8-hexa-hydro-1H-benzocyclo-heptene), which was isolated from the essential oil of the Atlas cedar (cedrus atlantica). The mol-ecule forms an extended sheet of two fused rings which exhibit different conformations. The six-membered ring has a half-chair conformation, while the seven-membered ring displays a chair conformation; the dihedral angle between the two rings is 38.2?(1)°.

| S-EPMC3011603 | biostudies-literature

21-Hy-droxy-pregna-1,4-diene-3,20-dione.

Project description:The title compound, C(21)H(28)O(3), is a fungal transformed metabolite of decoxycorticosterone acetate, consisting of four fused rings A, B, C and D. Ring A is nearly planar, with a maximum deviation of 0.010?(3)?Å from the least-squares plane, while the trans-fused rings B and C adopt chair conformations. The five-membered ring D is in an envelope conformation. The orientation of the side chain is stabilized by an intramolecular O-H?O hydrogen bond. In the crystal, adjecent mol-ecules are linked by C-H?O hydrogen bonds into extended zigzag chains along the a axis.

| S-EPMC3213563 | biostudies-literature

Crystal structure of (S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hy-droxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetra-deca-hydro-1H-cyclo-penta[a]phenanthren-17-yl]-N-meth-oxy-N-methyl-pro-pan-amide (Fernholz Weinreb amide).

Project description:The literature compound 3β-hy-droxy-bis-nor-5-cholenic aldehyde is an important inter-mediate for the synthesis of new modulators of the nuclear oxysterol receptor Liver X. As part of our ongoing search for new LXR antagonists, the title compound, C24H39NO3, has proven to be an important inter-mediate in our new synthetic pathway, giving the corresponding aldehyde in high yield and in only three steps from the commercially available 3β-hy-droxy-bis-nor-5-cholenic acid. The title amide crystallized with two mol-ecules in the asymmetric unit, linked into helices by O-H⋯O hydrogen bonds involving the hy-droxy and carbonyl groups.

| S-EPMC4350737 | biostudies-literature

11β,17,21-Trihydr-oxy-6α-methyl-3,20-dioxopregna-1,4-dien-21-yl 3-carboxy-propionate.

Project description:The mol-ecule of the title compound, C(26)H(34)O(8), a prednisolone derivative, contains three six-membered rings (A, B and C) and one five-membered ring (D). Ring A is planar and rings B and C adopt chair conformations, while ring D adopts an envelope conformation with the C atom bonded to the methyl group at the flap. The crystal structure is stabilized by intermolecular O-H⋯O hydrogen bonds.

| S-EPMC2977682 | biostudies-literature

(1R,4S,8R,9R,12S,13S,14R,16S,17R,19R)-17-[(Ethyl-sulfan-yl)meth-yl]-9,14-di-hydroxy-7,7-dimethyl-2,18-dioxo-3,10-dioxapenta-cyclo[14.2.1.0.0.0]nona-decan-19-yl acetate acetone solvate.

Project description:The title compound, C(24)H(32)O(8)S·C(3)H(6)O, features three six-membered and two five-membered rings. The six-membered rings adopt chair, boat and slightly distorted boat conformations whereas one five-membered ring adopts an approximate envelope conformation and the other a twist conformation. Disorder was modelled for the ethyl-thio group with the ethyl-C atoms resolved over three positions with occupancies of 0.58?(4), 0.23?(4) and 0.19?(3). In the crystal, an O-H?O hydrogen bond links the molecules into chains.

| S-EPMC2968108 | biostudies-literature

(4S,8S,9R,12E)-8,9,16,18-Tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-12,14,16,18-tetraen-2-one monohydrate.

Project description:The asymmetric unit of the title compound, C(18)H(24)O(6)·H(2)O, contains a 14-membered macrolide mol-ecule and a water mol-ecule. In the crystal structure, intra-molecular C-H⋯O and O-H⋯O hydrogen bonds help to stabilize the mol-ecular conformation, while inter-molecular O-H⋯O hydrogen bonds link the mol-ecules, forming an infinite network. The absolute configuration was assigned by comparison with related zearalenone compounds, but needs verification.

| S-EPMC2961568 | biostudies-literature

(1S*,3S*,8S*,10S*)-10-Fluoro-15-oxa-tetra-cyclo-[6.6.1.0.0]penta-deca-5,12-dien-3-ol.

Project description:The title compound, C(14)H(17)FO(2), was obtained from anti-4a,9a:8a,10a-diep-oxy-1,4,4a,5,8,8a,9,9a,10,10a-deca-hydro-anthra-cene via tandem hydrogen-fluoride-mediated epoxide ring-opening and transannular oxacyclization. With the two cyclo-hexene rings folded towards the oxygen bridge, the title tetra-cyclic fluoro-alcohol mol-ecule displays a conformation remin-iscent of a pagoda. The crystal packing is effected via inter-molecular O-H?O hydrogen bonds, which link the mol-ecules into a zigzag chain along the b axis.

| S-EPMC3213441 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data