Acetomepregenol
Basic information
- CAS
3116-07-2- Standard SMILES
CC(=O)O[C@@H]1C=C2C(C)=C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1- InChIKey
SDHHPVPFUVQWKY-AVHYYFBHSA-N- Molecular formula
- C26H36O5
- Average molar mass
- 428.6 g/mol
- Monoisotopic mass
- 428.25627424
Overview
tested for use in combination with ethinyl estradiol; RN given refers to (3beta)-isomer
Names & identifiers
- Preferred name
- Acetomepregenol
- IUPAC
- [(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
- English name
- mepregenol diacetate
- Molecular formula
- C26H36O5
- Molecular weight
- 428.565
Names & synonyms
AcetomepregenolMepregenol diacetateDiamol3116-07-21JI0G99BDODTXSID40953248RefChem:108995DTXCID801381304(3S,8R,9S,10R,13S,14S,17R)-17-Acetyl-6,10,13-trimethyl-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diyl diacetateUNII-1JI0G99BDOAcetomepregenol - API StandardsSCHEMBL29400001
Show more names
Pregna-4,6-dien-20-one, 3,17-bis(acetyloxy)-6-methyl-, (3β)-
Pregna-4,6-dien-20-one, 3,17-bis(acetyloxy)-6-methyl-, (3-beta)-Pregna-4,6-dien-20-one, 3-beta,17-dihydroxy-6-methyl-, diacetate[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetateQ272524986-Methyl-20-oxo-3beta-pregna-4,6-diene-3,17-diyl diacetate6-methylpregna-4,6-dien-3 beta,17 alpha-diol-20-one diacetate6-METHYLPREGNA-4,6-DIEN-3-.BETA., 17-.ALPHA.-DIOL-20-ONE DIACETATEPREGNA-4,6-DIEN-20-ONE, 3,17-BIS(ACETYLOXY)-6-METHYL-, (3.BETA.)-
Database identifiers
- CAS
3116-07-2
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 884
Physicochemical properties
- Boiling point
- 511.8 · 511.8±50.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- FDA UNII
- 1 JI0G99BDO · 1JI0G99BDO
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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