Molecule ID: 53355795

IUPAC Name: (2R)-2-[(2R,3R,4S,5S,9R,10S,13R,14R,17R)-2-acetyloxy-4,10,13-trimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanethioic S-acid

Description: The molecule is a steroid saponin that is ergosta-7,24(28)-diene-21-thioic S-acid attached to an acetyloxy group at position 2, an alpha-L-quinovopyranosyloxy group at position 3 and a methyl group at position 4 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is an acetate ester, a deoxyglucose derivative, a monosaccharide derivative, a steroid ester, a steroid saponin, a monothiocarboxylic acid and a steroid acid.

SMILES: C=C(CC[C@@H](C(=O)S)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)[C@H](OC(C)=O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C

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

InChI: InChI=1S/C37H58O8S/c1-18(2)19(3)9-10-24(34(42)46)27-14-13-26-23-11-12-25-20(4)33(45-35-32(41)31(40)30(39)21(5)43-35)29(44-22(6)38)17-37(25,8)28(23)15-16-36(26,27)7/h11,18,20-21,24-33,35,39-41H,3,9-10,12-17H2,1-2,4-8H3,(H,42,46)/t20-,21-,24+,25-,26-,27+,28-,29+,30-,31+,32-,33+,35-,36-,37-/m0/s1

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: 6.4