Molecule ID: 44575943

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

Description: The molecule is a steroid saponin that is 3,7,16-trihydroxyergosta-5,24(28)-diene substituted by a 4-O-acetyl-6-deoxy-alpha-L-galactopyranosyl residue at position 3 via a glycosidic linkage (the 3beta,7beta,16beta stereoisomer). Isolated from Sinularia crispa, it exhibits spermatostatic activity. It has a role as a metabolite. It is a steroid saponin, an acetate ester, an ergostanoid, a monosaccharide derivative, a secondary alcohol, a 16beta-hydroxy steroid and a 7beta-hydroxy steroid.

SMILES: C=C(CC[C@@H](C)[C@H]1[C@@H](O)C[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

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

InChI: InChI=1S/C36H58O8/c1-18(2)19(3)9-10-20(4)30-28(39)17-26-29-25(12-14-36(26,30)8)35(7)13-11-24(15-23(35)16-27(29)38)44-34-32(41)31(40)33(21(5)42-34)43-22(6)37/h16,18,20-21,24-34,38-41H,3,9-15,17H2,1-2,4-8H3/t20-,21+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34+,35+,36+/m1/s1

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: 5.6