Molecule ID: 12309402

IUPAC Name: (3S,3aS,5S,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-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-5-ol

Description: The molecule is a hopanoid that is hopane substituted by hydroxy groups at positions 15 and 22 (the 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 and a pentacyclic triterpenoid.

SMILES: CC(C)(O)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)C[C@@H]12

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

InChI: InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)21(25)13-17-29(7)22(28)10-11-23-27(5)16-12-19(26(3,4)32)20(27)18-24(31)30(23,29)8/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28-,29+,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 8.5