Molecule ID: 21594790

IUPAC Name: (1S,3R,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

Description: The molecule is a pentacyclic triterpenoid that is 4alpha,14-dimethyl-9beta,19-cyclo-5alpha-ergost-24(28)-ene which is substituted by an oxo group at position 3. It has been isolated from several plant species including Quercus variabilis, Ammocharis coranica, Solanum cernuum and Tinospora crispa. It has a role as a plant metabolite. It is a 3-oxo-5alpha-steroid, a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a 5alpha-ergostane.

SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C

SELFIES: [C][=C][Branch2][Ring2][#C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C][C][C@H1][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@][Ring1][Branch2][C][C@@][Ring1][=N][Ring1][Ring1][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][C][Branch1][C][C][C]

InChI: InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 17.1 Ų
- LogP: 9.6