Estradiol anthranilate
Basic information
- CAS
111111-97-8- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5N)cc4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
KZDLYRDWDPOBMR-CWWQDXLCSA-N- Molecular formula
- C25H29NO3
- Average molar mass
- 391.5 g/mol
- Monoisotopic mass
- 391.21474379
Names & identifiers
- Preferred name
- Estradiol anthranilate
- IUPAC
- [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-aminobenzoate
Names & synonyms
Estradiol anthranilateO6PNX53TGK111111-97-8beta-Estradiol 3-anthranilatebeta-Estradiol-3-anthranilateUNII-O6PNX53TGKESTRADIOL 3-ANTHRANILATEDTXSID70912000.BETA.-ESTRADIOL 3-ANTHRANILATE17beta-Hydroxyestra-1(10),2,4-trien-3-yl 2-aminobenzoate(17beta)-Estra-1,3,5(10)-triene-3,17-diol 3-(2-aminobenzoate)Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(2-aminobenzoate)
Show more names
ESTRA-1,3,5(10)-TRIENE-3,17-DIOL (17.BETA.)-, 3-(2-AMINOBENZOATE)
Database identifiers
- CAS
111111-97-8- PubChem CID
- 183167
- DTXSID
DTXSID70912000- UNII
- O6PNX53TGK
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 72.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 623
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Compound notes
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