Molecule ID: 70697805

IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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 steroid ester, a deoxy oligosaccharide derivative, a methyl ketone, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.

SMILES: CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@]5(O)[C@@H]4C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@]4(C)[C@]5(O)CC[C@@]4(O)C(C)=O)C3)O[C@@H]2C)O[C@@H](C)[C@H]1O

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

InChI: InChI=1S/C44H62O13/c1-25-38(47)31(51-6)22-37(53-25)57-39-26(2)54-36(23-32(39)52-7)55-30-16-17-40(4)29(21-30)15-18-43(49)33(40)24-34(56-35(46)14-13-28-11-9-8-10-12-28)41(5)42(48,27(3)45)19-20-44(41,43)50/h8-15,25-26,30-34,36-39,47-50H,16-24H2,1-7H3/b14-13+/t25-,26+,30-,31-,32-,33+,34+,36-,37-,38+,39+,40-,41+,42+,43-,44+/m0/s1

Molecular Properties:
- Polar Surface Area: 180.0 Ų
- LogP: 3.1