Molecule ID: 129011090

IUPAC Name: (2S,3S,4S,5R,6S)-6-[[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a steroid glucosiduronic acid that is 4-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 4. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, a steroid glucosiduronic acid and a 3-hydroxy steroid. It derives from a 4-hydroxy-17beta-estradiol. It is a conjugate acid of a 4-hydroxy-17beta-estradiol 4-O-(beta-D-glucuronide)(1-).

SMILES: C[C@]12CC[C@@H]3c4ccc(O)c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c4CC[C@H]3[C@@H]1CC[C@@H]2O

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

InChI: InChI=1S/C24H32O9/c1-24-9-8-11-10-4-6-15(25)20(13(10)3-2-12(11)14(24)5-7-16(24)26)32-23-19(29)17(27)18(28)21(33-23)22(30)31/h4,6,11-12,14,16-19,21,23,25-29H,2-3,5,7-9H2,1H3,(H,30,31)/t11-,12-,14+,16+,17+,18+,19-,21+,23-,24+/m1/s1

Molecular Properties:
- Polar Surface Area: 157.0 Ų
- LogP: 2.0