Molecule ID: 86289416

IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate

Description: The molecule is a sterol ester that is the 3-hexanoyl derivative of (24S)-24-hydroxycholesterol. It is a (24S)-24-hydroxycholesterol ester and a hexanoate ester.

SMILES: CCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@H](O)C(C)C)[C@@]4(C)CC[C@@H]32)C1

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

InChI: InChI=1S/C33H56O3/c1-7-8-9-10-31(35)36-25-17-19-32(5)24(21-25)12-13-26-28-15-14-27(33(28,6)20-18-29(26)32)23(4)11-16-30(34)22(2)3/h12,22-23,25-30,34H,7-11,13-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,30+,32+,33-/m1/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 9.5