Molecule ID: 13307233

IUPAC Name: 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,5,11,14-tetrahydroxy-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 steroid lactone that is card-20(22)-enolide substituted by hydroxy groups at positions 3, 5, 11, 14 and 19. It has a role as a metabolite. It is a steroid lactone, a butenolide and a hydroxy steroid. 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)CC[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][Branch1][C][C][C@][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][N][Ring1][Branch2][C][O][C@@][Ring2][Ring1][Ring1][Branch1][C][O][C][C][C@@H1][Ring2][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]

InChI: InChI=1S/C23H34O7/c1-20-10-17(26)19-16(3-6-22(28)9-14(25)2-5-21(19,22)12-24)23(20,29)7-4-15(20)13-8-18(27)30-11-13/h8,14-17,19,24-26,28-29H,2-7,9-12H2,1H3/t14-,15+,16+,17+,19+,20+,21-,22-,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 1.0