Molecule ID: 57398931

IUPAC Name: [(3S,3aS,5S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate

Description: The molecule is a hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 15 and 22 (the 3beta,15alpha-stereoisomer). It has been isolated from Aschersonia species and Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a diol, an acetate ester and a pentacyclic triterpenoid.

SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)O)[C@@H]5C[C@H](O)[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

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

InChI: InChI=1S/C32H54O4/c1-19(33)36-26-14-16-30(7)22(27(26,2)3)13-17-31(8)23(30)10-11-24-29(6)15-12-20(28(4,5)35)21(29)18-25(34)32(24,31)9/h20-26,34-35H,10-18H2,1-9H3/t20-,21-,22-,23+,24+,25-,26-,29-,30-,31+,32-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 7.6