Molecule ID: 145864756

IUPAC Name: 4-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]furan-2-olate

Description: The molecule is conjugate base of ouabain; major species at pH 7.3. It is a cardenolide glycoside, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a 5beta-hydroxy steroid. It is a conjugate base of an ouabain.

SMILES: C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](c6coc([O-])c6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O

SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=N][O][C@H1][C][C@@H1][Branch1][C][O][C@][Branch1][Ring1][C][O][C@H1][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][O][C][Branch1][C][O-1][=C][Ring1][=Branch1][C][C][C@][Ring1][N][Branch1][C][O][C@@H1][Ring2][Ring1][C][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][Ring2][Ring1][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O]

InChI: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,11,13,15-19,21-25,30-38H,3-6,8-10,12H2,1-2H3/p-1/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1

Molecular Properties:
- Polar Surface Area: 217.0 Ų
- LogP: 0.1