17,21-Dihydroxypregna-1,4-diene-3,11,20-trione 21-heptanoate
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Basic information
- CAS
85959-59-7- Standard SMILES
CCCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C- InChIKey
QOCHLIUSCKIIRS-JGCKISFHSA-N- Molecular formula
- C28H38O6
- Average molar mass
- 470.6 g/mol
- Monoisotopic mass
- 470.26683893
Names & identifiers
- Preferred name
- 17,21-Dihydroxypregna-1,4-diene-3,11,20-trione 21-heptanoate
- IUPAC
- [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] heptanoate
- English name
- 17,21-dihydroxypregna-1,4-diene-3,11,20-trione 21-heptanoate
- Molecular formula
- C28H38O6
- Molecular weight
- 470.59772
Names & synonyms
EINECS 289-054-685959-59-717,21-Dihydroxypregna-1,4-diene-3,11,20-trione 21-heptanoateDTXSID00235294QOCHLIUSCKIIRS-JGCKISFHSA-NNS0003910817-Hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl heptanoate17-Hydroxy-21-[(1-oxoheptyl)oxy]pregna-1,4-diene-3,11,20-trione
Database identifiers
- CAS
85959-59-7- PubChem CID
- 44150310
- DTXSID
DTXSID00235294- EC Number
- 289-054-6
- Nikkaji
- J317.559F
Properties
Computed structural propertiesFilling in
- XLogP
- 3.9
- Topological polar surface area
- 97.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 947
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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