Molecule ID: 56599867

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

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 an antineoplastic agent and a plant metabolite. It is an enone, an acetate ester, a diol, a cyclic terpene ketone and a pentacyclic triterpenoid.

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

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

InChI: InChI=1S/C32H48O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9-11,18,21-24,26-27,33,35H,12-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 5.4