Molecule ID: 56602468

IUPAC Name: (3S,3aS,5S,5aR,5bR,6S,7aR,9S,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]chrysene-5,6,9-triol

Description: The molecule is a hopanoid that is hopane substituted by hydroxy groups at positions 3, 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has a role as a fungal metabolite. It is a hopanoid, a tetrol 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]5C[C@H](O)[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@H1][Branch1][C][O][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][O]

InChI: InChI=1S/C30H52O4/c1-25(2)21-16-24(33)30(8)20(28(21,6)14-12-22(25)31)10-9-19-27(5)13-11-17(26(3,4)34)18(27)15-23(32)29(19,30)7/h17-24,31-34H,9-16H2,1-8H3/t17-,18-,19+,20+,21-,22-,23-,24-,27-,28+,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 80.9 Ų
- LogP: 5.7