Molecule ID: 70679120

IUPAC Name: [(3S,5R,8R,9S,10S,12R,13S,14S,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-12-yl] acetate

Description: The molecule is a cardenolide glycoside that is the 12-acetate of digoxin. It is a cardenolide glycoside and an acetate ester. It derives from a digoxin.

SMILES: CC(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@@H](O[C@H]4C[C@H](O)[C@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](O)[C@H](O)[C@@H](C)O6)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C3=CC(=O)OC3)[C@@]12C

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

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

Molecular Properties:
- Polar Surface Area: 209.0 Ų
- LogP: 1.8