9-Hydroxyestrone-11-nitrate
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Basic information
- CAS
105801-89-6- Standard SMILES
C[C@]12C[C@H](O[N+](=O)[O-])C3(O)c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O- InChIKey
QKNRTYSNSQAVCD-UCBYDFOTSA-N- Molecular formula
- C18H21NO6
- Average molar mass
- 347.4 g/mol
- Monoisotopic mass
- 347.13688739
Overview
RN refers to (11-beta)-isomer
Names & identifiers
- Preferred name
- 9-Hydroxyestrone-11-nitrate
- IUPAC
- [(8S,11S,13S,14S)-3,9-dihydroxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] nitrate
- English name
- 9-hydroxyestrone-11-nitrate
- Molecular formula
- C18H21NO6
- Molecular weight
- 347.36
Names & synonyms
9-Hydroxy-11-nitroxyestrone105801-89-69-Hydroxyestrone-11-nitrateRefChem:107953[(8S,11S,13S,14S)-3,9-dihydroxy-13-methyl-17-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] nitrate3,9-Dihydroxy-11-(nitrooxy)estra-1,3,5(10)-trien-17-one (11beta)-9alpha-Hydroxyestrone-11beta-nitrateDTXSID409097453,9-Dihydroxy-17-oxoestra-1(10),2,4-trien-11-yl nitrate(9xi)-3,9-Dihydroxy-17-oxoestra-1(10),2,4-trien-11beta-yl nitrateEstra-1,3,5(10)-trien-17-one, 3,9-dihydroxy-11-(nitrooxy)-, (11beta)-
Database identifiers
- CAS
105801-89-6- PubChem CID
- 129114
- DTXSID
DTXSID40909745
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 591
Physicochemical properties
- Melting point
- 132 · 132-135 °C(Solvent: Diethyl ether)
- Boiling point
- 549.264 · 549.264±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.437 · 1.437±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.928 · 9.928±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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