Molecule ID: 53477646

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

Description: The molecule is a steroid acid that consists of 17beta-estradiol bearing an N-(carboxymethylamino)carbonylmethoxy at the 6beta-position It is a steroid acid and a monocarboxylic acid. It derives from a 17beta-estradiol.

SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4[C@H](OCC(O)=NCC(=O)O)C[C@H]3[C@@H]1CC[C@@H]2O

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

InChI: InChI=1S/C22H29NO6/c1-22-7-6-14-13-3-2-12(24)8-16(13)18(29-11-20(26)23-10-21(27)28)9-15(14)17(22)4-5-19(22)25/h2-3,8,14-15,17-19,24-25H,4-7,9-11H2,1H3,(H,23,26)(H,27,28)/t14-,15-,17+,18-,19+,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 2.2