Molecule ID: 70697800

IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate

Description: The molecule is a steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a cinnamate ester, a methyl ketone, a deoxy hexoside, a steroid ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.

SMILES: CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)CC3=CC[C@]12O

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

InChI: InChI=1S/C36H48O10/c1-21-31(40)26(38)19-30(44-21)45-25-13-14-32(3)24(18-25)12-15-35(42)27(32)20-28(46-29(39)11-10-23-8-6-5-7-9-23)33(4)34(41,22(2)37)16-17-36(33,35)43/h5-12,21,25-28,30-31,38,40-43H,13-20H2,1-4H3/b11-10+/t21-,25+,26+,27-,28-,30+,31-,32+,33-,34-,35+,36-/m1/s1

Molecular Properties:
- Polar Surface Area: 163.0 Ų
- LogP: 2.2