Molecule ID: 56599662

IUPAC Name: [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,9-dihydroxy-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]chrysen-6-yl] acetate

Description: The molecule is a pentacyclic triterpenoid that is rubiarbonol A in which the hydroxy group at position 7 is replaced by an acetyloxy group. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a triol and an acetate ester. It derives from a rubiarbonol A.

SMILES: CC(=O)O[C@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)C2=CC[C@]3(C)[C@H]4[C@H](O)C[C@@H](C(C)C)[C@]4(CO)CC[C@@]3(C)[C@@H]21

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

InChI: InChI=1S/C32H52O5/c1-18(2)21-15-22(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)23(37-19(3)34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,33,35-36H,10-17H2,1-8H3/t21-,22+,23-,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 5.5