Browse
Submit Data
Databases
API
Help

Dataset Information

8 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 16-hy-droxy-4,4,10,13,14-penta-methyl-17-(6-methyl-hept-5-en-2-yl)-4,5,6,9,10,11,12,13,14,15,16,17-dodeca-hydro-1H-cyclo-penta-[a]phenanthren-3(2H)-one.

ABSTRACT: The title compound, C30H48O2, contains a fused four-ring triterpenoid system. In the mol-ecule, the two cyclo-hexane rings adopt a chair conformation and a twist boat conformation, respectively, the central cyclo-hexene ring adopts a half-chair conformation whereas the five membered ring adopts an envelope conformation. In the crystal, O-H⋯O hydrogen bonds between the hy-droxy and carbonyl groups of adjacent mol-ecules link the mol-ecules into supra-molecular chains propagating along the b-axis direction.

SUBMITTER: Ge JJ

PROVIDER: S-EPMC4518949 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2-Methyl-6-(4,4,10,13,14-penta-methyl-3-oxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetra-deca-hydro-1H-cyclo-penta-[a]phenanthren-17-yl)hept-2-enoic acid.

Project description:In the title compound, C(30)H(46)O(3), an isolation product of Pistacia integerima Stewart, the five-membered ring is nearly in the envelope form. A 6-carb-oxy-hept-5-en-2-yl group is attached to the five-membered ring. An S(6) ring motif is formed due to intra-molecular C-H⋯O hydrogen bonding. In the crystal, inter-molecular O-H⋯O hydrogen bonds form carboxyl-ate dimers with R(2) (2)(8) ring motifs.

| S-EPMC3052128 | biostudies-literature

(7aR)-1-[(2R,5S,E)-6-Hy-droxy-5,6-dimethyl-hept-3-en-2-yl]-7a-methyl-hexa-hydro-1H-inden-4(2H)-one.

Project description:The chiral title compound, C(19)H(32)O(2), contains a [4.3.0]-bicyclic moiety in which the shared C-C bond presents a trans configuration and a side chain in which the C=C double bond shows an E conformation. The conformations of five- and six-membered rings are envelope (with the bridgehead atom bearing the methyl substituent as the flap) and chair, respectively, with a dihedral angle of 4.08?(17)° between the idealized planes of the rings. In the crystal, the mol-ecules are self-assembled via classical O-H?O hydrogen bonds, forming chains along [112]; these chains are linked by weak non-classical C-H?O hydrogen bonds, giving a two-dimensional supra-molecular structure parallel to (010). The absolute configuration was established according to the configuration of the starting material.

| S-EPMC3569753 | biostudies-literature

Crystal structure of 2-hy-droxy-2-(2-oxo-cyclo-hept-yl)-2,3-di-hydro-1H-indene-1,3-dione.

Project description:In the title compound, C16H16O4, the five-membered ring of the indene-1,3-dione unit adopts a twist conformation, whereas the seven-membered ring adopts a twist-chair conformation. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, weak C-H⋯O hydrogen bonds and π-π stacking [centroid-to-centroid distance = 3.7373 (8) Å] into a three-dimensional supra-molecular architecture.

| S-EPMC4647374 | biostudies-literature

17,18-Dibromo-8-methyl-4,12-ditosyl-3,4,5,6,7,8,9,10,11,12,13,14-dodeca-hydro-2H-benzo[b][1,4,7,11,15]dioxatriaza-cyclo-hepta-decine.

Project description:In the title compound, C(31)H(39)Br(2)N(3)O(6)S(2), a 17-membered aza-macrocyclic ligand containing two ether O and three aza N atoms, the three pendant aromatic rings form an 'E' shape. The dihedral angles between the central benzene ring and the side ones are 17.8 (3) and 7.4 (3)°, and the dihedral angle between the tosyl rings is 10.6 (3)°. The methyl group is disordered over two orientations, with occupancies of 0.52 (15) and 0.48 (15).

| S-EPMC2979080 | biostudies-literature

4H-Cyclo-penta-[def]phenanthren-4-one.

Project description:In the title compound, C(15)H(8)O, the asymmetric unit contains four independent mol-ecules and crystallizes with aromatic π-π stacking inter-actions[centroid-centroid distances = 3.5326 (18) Å].

| S-EPMC2970027 | biostudies-literature

Methyl 2-acetamido-2-(4-hy-droxy-2-methyl-1,3-dioxo-1,2,3,4-tetra-hydro-isoquinolin-4-yl)-4-methyl-penta-noate.

Project description:In the isoquinoline ring system of the title mol-ecule, C(19)H(24)N(2)O(6), the N-heterocyclic ring is in a half-boat conformation. The mol-ecular structure is stabilized by an intra-molecular O-H?O hydrogen bond, which generates an S(7) ring motif. In the crystal, mol-ecules are linked via inter-molecular bifurcated N-H?(O,O) and weak C-H?O hydrogen bonds into a three-dimensional network.

| S-EPMC3151770 | biostudies-literature

(5S,6R)-6-Bromo-6-methyl-5-phenyl-3,4,5,6-tetra-hydro-2H-cyclo-penta-[b]pyran-7-one.

Project description:The title compound, C(15)H(15)BrO(2), was synthesized by a Brønsted acid-catalysed domino electrocyclization-halogenation reaction. The five-membered ring is essentially planar (r.m.s. deviation 0.006 Å) and forms a dihedral angle of 72.7 (3)° with the attached phenyl ring. The six-membered heterocycle adopts a half-chair conformation. The crystal packing is stabilized by a C-H⋯O contact.

| S-EPMC3201490 | biostudies-literature

10,13-Dimethyl-16-oxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetra-deca-hydro-1H-cyclo-penta-[a]phenanthren-17-yl acetate.

Project description:In the title compound, C(21)H(30)O(3), the five-membered ring adopts an envelope conformation, the cyclo-hexene ring displays a half-chair conformation and the two cyclo-hexane rings have normal chair conformations. In the crystal structure, weak inter-molecular C-H?O hydrogen bonding links the mol-ecules into supra-molecular chains running along [100].

| S-EPMC3007217 | 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

9-(4-Hy-droxy-phen-yl)-3,3,6,6-tetra-methyl-4,5,6,9-tetra-hydro-3H-xanthene-1,8(2H,7H)-dione.

Project description:In the title compound, C(23)H(26)O(4), the two cyclo-hexene rings adopt envelope conformations whereas the pyran ring adopts a boat conformation. In the crystal, pairs of inter-molecular O-H?O hydrogen bonds link the mol-ecules into inversion dimers.

| S-EPMC3212272 | 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