Molecule ID: 70698116

IUPAC Name: (1R,3S,3aR,5aS,5bS,7aR,9S,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,9-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 triol and a pentacyclic triterpenoid.

SMILES: CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C

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

InChI: InChI=1S/C30H50O3/c1-18(2)21-16-22(32)25-29(7)13-10-19-20(28(29,6)14-15-30(21,25)17-31)8-9-23-26(3,4)24(33)11-12-27(19,23)5/h10,18,20-25,31-33H,8-9,11-17H2,1-7H3/t20-,21+,22-,23+,24+,25-,27-,28+,29-,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 60.7 Ų
- LogP: 6.3