Molecule ID: 12313812

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

Description: The molecule is a hexahydroxy steroidal lactone obtained by hydrolysis of ouabain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a 3beta-hydroxy steroid, a 1-hydroxy steroid, a 5beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a 19-hydroxy steroid. It is a conjugate acid of an ouabagenin(1-). It derives from a hydride of a 5beta-cardanolide.

SMILES: C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1

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

InChI: InChI=1S/C23H34O8/c1-20-9-16(26)19-15(23(20,30)5-3-14(20)12-6-18(28)31-10-12)2-4-21(29)8-13(25)7-17(27)22(19,21)11-24/h6,13-17,19,24-27,29-30H,2-5,7-11H2,1H3/t13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: 0.0