Basic information
- CAS
31311-74-7- Standard SMILES
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccccc1)C(=O)CO- InChIKey
SUJDKANSELPHHZ-YGZHYJPASA-N- Molecular formula
- C28H32O6
- Average molar mass
- 464.5 g/mol
- Monoisotopic mass
- 464.21988874
Names & identifiers
- Preferred name
- 11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 17-benzoate
- IUPAC
- [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
- English name
- 11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17-benzoate
- Molecular formula
- C28H32O6
- Molecular weight
- 464.55
Names & synonyms
31311-74-711beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 17-benzoateEINECS 250-562-8DTXSID40185244NS0002905511beta,21-Dihydroxy-3,20-dioxopregna-1,4-dien-17-yl benzoate17-(Benzoyloxy)-11β,21-dihydroxypregna-1,4-diene-3,20-dionePregna-1,4-diene-3,20-dione, 17-(benzoyloxy)-11,21-dihydroxy-, (11β)- (9CI)
Database identifiers
- CAS
31311-74-7- PubChem CID
- 13633152
- DTXSID
DTXSID40185244- EC Number
- 250-562-8
- Nikkaji
- J278.088G
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 945
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 641.5 · 641.5±55.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 12.98 · 12.98±0.10(Predicted)
Chemistry & industry
Suppliers1 total
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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