[3H]estradiol-17β-glucuronide   

GtoPdb Ligand ID: 4687

Synonyms: [3H]-estradiol-17β-glucuronide
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 3
Topological polar surface area 136.68
Molecular weight 448.21
XLogP 3.28
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C1OC(OC2CCC3C2(C)CCC2C3CCc3c2ccc(c3)O)C(C(C1O)O)O
Isomeric SMILES OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
InChI Key MTKNDAQYHASLID-QXYWQCSFSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl]oxy}oxane-2-carboxylic acid
Synonyms
[3H]-estradiol-17β-glucuronide
Database Links
ChEMBL Ligand CHEMBL1697724
GtoPdb PubChem SID 178101401
PubChem CID 5281887
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