Molecule ID: 56599865

IUPAC Name: (3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-6,9-diol

Description: The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol.

SMILES: CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O

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

InChI: InChI=1S/C30H50O2/c1-18(2)19-9-10-22-28(19,6)15-16-30(8)25-20(11-14-29(22,30)7)27(5)13-12-24(32)26(3,4)23(27)17-21(25)31/h11,18-19,21-25,31-32H,9-10,12-17H2,1-8H3/t19-,21-,22-,23-,24-,25-,27+,28-,29+,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 7.7