Molecule ID: 52951632

IUPAC Name: (3S,3aS,5aS,5bR,7R,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-3-(2-hydroxypropan-2-yl)-5b,8,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-5a-carbaldehyde

Description: The molecule is a hopanoid that is hopan-27-al substituted by hydroxy groups at positions 6, 11 and 22 (the 6beta,11alpha-stereoisomer). It has been isolated from Conoideocrella tenuis. It has a role as a fungal metabolite. It is a hopanoid, a triol, an aldehyde and a pentacyclic triterpenoid.

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

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

InChI: InChI=1S/C30H50O4/c1-25(2)11-8-12-28(6)23(25)21(33)16-29(7)24(28)20(32)15-22-27(5)13-9-18(26(3,4)34)19(27)10-14-30(22,29)17-31/h17-24,32-34H,8-16H2,1-7H3/t18-,19-,20+,21+,22+,23-,24+,27-,28-,29+,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 5.7