Molecule ID: 51351671

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 15-(ethyldisulfanyl)pentadecanoate

Description: The molecule is a cholesteryl 6-O-acyl-beta-D-galactoside having 15-(ethyldisulfanyl)pentadecanoyl as the 6-O-acyl group. It is an organic disulfide and a cholesteryl 6-O-acyl-beta-D-galactoside.

SMILES: CCSSCCCCCCCCCCCCCCC(=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][S][S][C][C][C][C][C][C][C][C][C][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/C50H88O7S2/c1-7-58-59-32-19-17-15-13-11-9-8-10-12-14-16-18-23-44(51)55-34-43-45(52)46(53)47(54)48(57-43)56-38-28-30-49(5)37(33-38)24-25-39-41-27-26-40(36(4)22-20-21-35(2)3)50(41,6)31-29-42(39)49/h24,35-36,38-43,45-48,52-54H,7-23,25-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,43-,45+,46+,47-,48-,49+,50-/m1/s1

Molecular Properties:
- Polar Surface Area: 156.0 Ų
- LogP: 13.9