3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate
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Basic information
- CAS
604-58-0- Standard SMILES
C[C@]12CCc3c(ccc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CCC2=O- InChIKey
VVFAWJYXSMMTEE-DHLKQENFSA-N- Molecular formula
- C25H22O3
- Average molar mass
- 370.4 g/mol
- Monoisotopic mass
- 370.15689456
Overview
See also: Equilenin benzoate (annotation moved to).
Names & identifiers
- Preferred name
- 3-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate
- IUPAC
- [(13S,14S)-13-methyl-17-oxo-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-3-yl] benzoate
- English name
- equilenin benzoate
- Molecular formula
- C25H22O3
- Molecular weight
- 370.44
Names & synonyms
Equilenin, benzoateBRN 32233393-Hydroxyestra-1,3,5,7,9-pentaen-17-one benzoate604-58-03-09-00-00769 (Beilstein Handbook Reference)DTXSID0097580517-Oxoestra-1(10),2,4,6,8-pentaen-3-yl benzoateequilenin benzoate3-benzoyloxy-estrapentaen-(A.B)-one-(17)3-(Benzoyloxy)estra-1,3,5,7,9-penten-17-oneEstra-1,3,5,7,9-pentaen-17-one, 3-(benzoyloxy)- (9CI)
Database identifiers
- CAS
604-58-0- PubChem CID
- 200150
- DTXSID
DTXSID00975805- Nikkaji
- J34.811B
Properties
Computed structural propertiesFilling in
- XLogP
- 5.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 621
Physicochemical properties
- Melting point
- 223 °C · 223°C
- Boiling point
- 460.34 °C · 460.34°C (rough estimate)
- Density
- 1.094 · 1.0940 (rough estimate)
- refractive index
- 1.546 · 1.5460 (estimate)
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 351 · H351
- Precautionary statements
- 201 · P201-P202-P281-P308+P313-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- Hazard statements
- H351
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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