Molecule ID: 10440404

IUPAC Name: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] formate

Description: The molecule is a cardenolide glycoside that is gitoxin in which the 16beta-hydroxy group has been formylated. It has a role as a metabolite. It derives from a gitoxin.

SMILES: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)[C@@H](OC=O)C[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C42H64O15/c1-20-37(48)28(44)14-34(52-20)56-39-22(3)54-35(16-30(39)46)57-38-21(2)53-33(15-29(38)45)55-25-8-10-40(4)24(13-25)6-7-27-26(40)9-11-41(5)36(23-12-32(47)50-18-23)31(51-19-43)17-42(27,41)49/h12,19-22,24-31,33-39,44-46,48-49H,6-11,13-18H2,1-5H3/t20-,21-,22-,24-,25+,26+,27-,28+,29+,30+,31+,33+,34+,35+,36+,37-,38-,39-,40+,41-,42+/m1/s1

Molecular Properties:
- Polar Surface Area: 209.0 Ų
- LogP: 2.1