Molecule ID: 71296132

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

Description: The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronic acid.

SMILES: CC([O-])=N[C@H]1C(O[C@@H]2CC[C@H]3[C@@H]4CCc5cc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)ccc5[C@H]4CC[C@]23C)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/p-1/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30?,31-,32+/m1/s1

Molecular Properties:
- Polar Surface Area: 228.0 Ų
- LogP: 1.4