Molecule ID: 44566782

IUPAC Name: (1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one

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, a pentacyclic triterpenoid and a cyclic terpene ketone.

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

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

InChI: InChI=1S/C30H48O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8,17,19-22,24-25,31-33H,9-16H2,1-7H3/t19-,20-,21+,22-,24-,25+,27+,28-,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 4.6