Molecule ID: 51351692

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

Description: The molecule is a cholesteryl 6-O-acyl-beta-D-galactoside having hexanoyl as the 6-O-acyl group. It is a cholesteryl 6-O-acyl-beta-D-galactoside and a hexanoate ester.

SMILES: CCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C39H66O7/c1-7-8-9-13-33(40)44-23-32-34(41)35(42)36(43)37(46-32)45-27-18-20-38(5)26(22-27)14-15-28-30-17-16-29(25(4)12-10-11-24(2)3)39(30,6)21-19-31(28)38/h14,24-25,27-32,34-37,41-43H,7-13,15-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,32-,34+,35+,36-,37-,38+,39-/m1/s1

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: 8.9