Molecule ID: 70697783

IUPAC Name: [(2R,3R,4S,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-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]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hexacosanoate

Description: The molecule is a steroid saponin that is beta-sitosterol substituted by a 3-O-hexacosanoyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Acer okamotoanum, it exhibits anti-complement activity. It has a role as a plant metabolite. It is a steroid saponin, a monosaccharide derivative and a beta-D-glucoside. It derives from a sitosterol and a hexacosanoic acid. It derives from a hydride of a stigmastane.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CC[C@@H]43)C2)O[C@H](CO)[C@H]1O

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

InChI: InChI=1S/C61H110O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-55(63)68-58-56(64)54(44-62)67-59(57(58)65)66-49-39-41-60(6)48(43-49)35-36-50-52-38-37-51(61(52,7)42-40-53(50)60)46(5)33-34-47(9-2)45(3)4/h35,45-47,49-54,56-59,62,64-65H,8-34,36-44H2,1-7H3/t46-,47-,49+,50+,51-,52+,53+,54-,56-,57-,58+,59-,60+,61-/m1/s1

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: 21.1