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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

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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

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 ?-? stacking inter-actions[centroid-centroid distances = 3.5326?(18)?Å].

| S-EPMC2970027 | 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

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-other

[1-Dimethyl-silyl-2-phenyl-3-(?-tetra-methyl-cyclo-penta-dien-yl)-prop-1-en-1-yl-?C](?-penta-methyl-cyclo-penta-dien-yl)titanium(III).

Project description:The title compound, [Ti(C(10)H(15))(C(20)H(26)Si)], was obtained from the reaction of [Ti{?(5):?(1)-C(5)Me(4)(CH(2))}(?(5)-C(5)Me(5))] with the alkynylsilane PhC(2)SiMe(2)H. The complex crystallizes with two independent mol-ecules in the asymmetric unit, which differ in the conformation of the propenyl unit, resulting in their having opposite helicity. No inter-molecular inter-actions or inter-actions involving the Si-H bond are present. The observed geometrical parameters are unexceptional compared to known structures of the same type.

| S-EPMC2971020 | 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 3?-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 3?-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

Iodidobis(?-penta-methyl-cyclo-penta-dien-yl)titanium(III).

Project description:In the title complex mol-ecule, [Ti(C(10)H(15))(2)I], the paramagnetic Ti(III) atom is coordinated by two penta-methyl-cyclo-penta-dienyl (Cp*) ligands and one iodide ligand. The two Cp* ligands are in a staggered orientation. The coordination geometry at the titanium atom can be described as distorted trigonal-planar.

| S-EPMC3009319 | biostudies-literature

Bis(?-penta-methyl-cyclo-penta-dien-yl)cobalt(II).

Project description:The crystal structure of the title compound, deca-methyl-cobaltocene, [Co(C(10)H(15))(2)], has been determined. High-quality single crystals were grown from a cold saturated hexa-methyl-disiloxane solution. The structure is related to the manganese and iron analogs. The molecule has D(5d) symmetry, with the Co atom in a crystallographic 2/m position. The cobalt-centroid(C(5)) distance is 1.71Å and the centroid(C(5))-Co-centroid(C(5)) angle is 180°, by symmetry.

| S-EPMC2969061 | biostudies-literature

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