Basic information
- CAS
27953-64-6- Standard SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CI- InChIKey
PVHZKZWSFLQBEH-BZRUYPMDSA-N- Molecular formula
- C23H31IO5
- Average molar mass
- 514.4 g/mol
- Monoisotopic mass
- 514.12162
Names & identifiers
- Preferred name
- 17-Hydroxy-3,20-dioxopregn-4-en-21-yl iodoacetate
- IUPAC
- [2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-iodoacetate
- English name
- (17S)-21-(Iodoacetoxy)-17-hydroxypregn-4-ene-3,20-dione
- Molecular formula
- C23H31IO5
- Molecular weight
- 514.39
Names & synonyms
27953-64-617-hydroxy-3,20-dioxopregn-4-en-21-yl iodoacetateDTXSID20950639RefChem:1057619DTXCID901378788BRN 248857817-alpha,21-Dihydroxy-14-alpha-pregn-4-ene-3,20-dione 21-iodoacetate14-alpha-Pregn-4-ene-3,20-dione, 17-alpha,21-dihydroxy-, 21-iodoacetate(17S)-21-(Iodoacetoxy)-17-hydroxypregn-4-ene-3,20-dionePregn-4-ene-3,20-dione, 17,21-dihydroxy-, 21-(iodoacetate) (8CI)
Database identifiers
- CAS
27953-64-6- PubChem CID
- 214260
- DTXSID
DTXSID20950639
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 775
Physicochemical properties
- Boiling point
- 602.9 · 602.9±55.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 12.47 · 12.47±0.60(Predicted)
- CAS DataBase Reference
- 27953 · 27953-64-6
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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