Molecule ID: 10373263

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] acetate

Description: The molecule is a cardenolide glycoside that is the 16-acetate of gitoxin. It is a cardenolide glycoside and an acetate ester. It derives from a gitoxin.

SMILES: CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1

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

InChI: InChI=1S/C43H66O15/c1-20-38(49)29(45)15-35(52-20)57-40-22(3)54-36(17-31(40)47)58-39-21(2)53-34(16-30(39)46)56-26-9-11-41(5)25(14-26)7-8-28-27(41)10-12-42(6)37(24-13-33(48)51-19-24)32(55-23(4)44)18-43(28,42)50/h13,20-22,25-32,34-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27+,28-,29+,30+,31+,32+,34+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1

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