Basic information
- CAS
1807-15-4- Standard SMILES
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C- InChIKey
IASNEQDWRXBECK-IHKKISOYSA-N- Molecular formula
- C25H34O6
- Average molar mass
- 430.5 g/mol
- Monoisotopic mass
- 430.23553881
Names & identifiers
- Preferred name
- 17,21-Bis(acetyloxy)pregn-4-ene-3,20-dione
- IUPAC
- [2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
- English name
- 17,21-dihydroxypregn-4-ene-3,20-dione 17,21-di(acetate)
- Molecular formula
- C25H34O6
- Molecular weight
- 430.53
Names & synonyms
1807-15-417,21-Bis(acetyloxy)pregn-4-ene-3,20-dioneDTXSID101267698RefChem:1057581DTXCID30169833417,21-Dihydroxypregn-4-ene-3,20-dione 17,21-di(acetate)[2-[(8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate2-((8R,9S,10R,13S,14S,17R)-17-acetoxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate17,21-Diacetoxyprogesterone2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0(2),10(1)(1),(1)]heptadec-6-en-14-yl]-2-oxoethyl acetateEINECS 217-307-2NSC 15482
Show more names
Centhaquin Impurity 4317,21-Diacetoxypregna-4-ene-3,20-dionePregn-4-ene-3,20-dione, 17,21-bis(acetyloxy)-
BRN 2193141NSC1548217,21-Dihydroxypregn-4-ene-3,20-dione diacetatePregn-4-ene-3,20-dione, 17,21-dihydroxy-, diacetate3,20-dioxopregn-4-ene-17,21-diyl diacetate4-08-00-02914 (Beilstein Handbook Reference)SCHEMBL835740MFCD01310771
Database identifiers
- CAS
1807-15-4- PubChem CID
- 102165
- DTXSID
DTXSID101267698- EC Number
- 217-307-2
- Nikkaji
- J199.631B
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 86.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 858
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 220 · 220-222 °C(Solv: methanol (67-56-1))
- Boiling point
- 543.8 · 543.8±50.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
Chemistry & industry
Suppliers7 total
廊坊市恒福源医药科技有限公司0316-2883537 19333636468 · [email protected]
廊坊市泽康医药科技有限公司0316-2883536 19333636468 · [email protected]
深圳摩科生化科技有限公司18627923403 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
湖北摩科生物科技有限公司18576690171 · [email protected]
湖北扬信医药科技有限公司15374522761 · [email protected]
湖北摩科生物科技有限公司17320513646 · [email protected]
Related reactions
7 records
Compound notes
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