Molecule ID: 57397239

IUPAC Name: (3S,3aS,5S,5aR,5bR,7aR,9S,11aR,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]chrysene-5,9-diol

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

SMILES: CC(C)(O)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(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@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@@][Ring1][=C][Branch1][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=N][Ring2][Ring1][#Branch2]

InChI: InChI=1S/C30H52O3/c1-25(2)20-12-16-29(7)21(28(20,6)15-13-23(25)31)9-10-22-27(5)14-11-18(26(3,4)33)19(27)17-24(32)30(22,29)8/h18-24,31-33H,9-17H2,1-8H3/t18-,19-,20-,21+,22+,23-,24-,27-,28-,29+,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 60.7 Ų
- LogP: 7.0