Molecule ID: 56600066

IUPAC Name: (1R,3S,3aR,5aS,5bS,6S,7aR,11aR,13aR,13bR)-1,6,10-trihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,13,13b-decahydro-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 metabolite and a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone, an enone, an enol and a tetrol.

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)C=C(O)C(=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][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][O][C][C@@H1][Ring2][Ring1][Ring1][O]

InChI: InChI=1S/C30H46O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,14,16,18-20,22-24,31-34H,9-13,15H2,1-7H3/t18-,19-,20+,22-,23-,24+,27+,28-,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 98.0 Ų
- LogP: 4.7