Basic information
- CAS
1693-63-6- Standard SMILES
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
UVOTXHBDYFWIBF-YLCICSEWSA-N- Molecular formula
- C25H36O5
- Average molar mass
- 416.5 g/mol
- Monoisotopic mass
- 416.25627424
Names & identifiers
- Preferred name
- 3-beta,21-Dihydroxypregn-5-en-20-one di(acetate)
- IUPAC
- [2-[(3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
- English name
- 21-Hydroxypregnenolone 3,21-diacetate
- Molecular formula
- C25H36O5
- Molecular weight
- 416.55
Names & synonyms
1693-63-6NSC 2268953-beta,21-Dihydroxypregn-5-en-20-one di(acetate)3ss,21-Diacetoxypregn-5-en-20-one; 3ss,21-dihydroxy-diacetate Pregn-5-en-20-one; (3ss)-3,21-Bis(acetyloxy)pregn-5-en-20-one;EINECS 216-896-33beta,21-Diacetoxy-5-pregnen-20-oneSCHEMBL106045183,21-DAXPG-20[2-[(3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetateNS0004613221-HYDROXYPREGNENOLONE 3,21-DIACETATE5-PREGNEN-3beta, 21-DIOL-20-ONE DIACETATE
Show more names
3 beta,21-diacetoxy-5-pregnen-20-one3β,21-Bis(acetyloxy)pregn-5-en-20-one5-PREGNEN-3β, 21-DIOL-20-ONE DIACETATEPregn-5-en-20-one, 3,21-bis(acetyloxy)-, (3β)- (9CI)Pregn-5-en-20-one, 3,21-bis(acetyloxy)-, (3beta)- (9ci)2-(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
Pregn-5-en-20-one, 3,21-bis(acetyloxy)-, (3beta)-
Database identifiers
- CAS
1693-63-6- PubChem CID
- 99488
- EC Number
- 216-896-3
- Nikkaji
- J195.341I
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 770
Physicochemical properties
- Melting point
- 165.5 · 165.5-167 °C
- Boiling point
- 508 · 508.0±50.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
Chemistry & industry
Applications
UsesNSC 226895 is an intermediate in the synthesis of Sodium 3-hydroxy-androst-5-ene-17-methylsulfate (S333300), a derivative of the pheromone Androstenone. Androstenone (CAS# 18339-16-7) is a potent androgen with anabolic properties.
Suppliers4 total
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Related reactions
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Compound notes
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