Allopregnane-3beta,20alpha-diol diacetate
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Basic information
- CAS
6170-08-7- Standard SMILES
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)OC(C)=O)CC[C@@H]32)C1- InChIKey
VDZDKQBSTYNFGG-CVDNUPSHSA-N- Molecular formula
- C25H40O4
- Average molar mass
- 404.6 g/mol
- Monoisotopic mass
- 404.29265975
Names & identifiers
- Preferred name
- Allopregnane-3beta,20alpha-diol diacetate
- IUPAC
- [(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- English name
- ALLOPREGNAN-3beta,20alpha-DIOL DIACETATE
- Molecular formula
- C25H40O4
- Molecular weight
- 404.58
Names & synonyms
6170-08-7Allopregnane-3beta,20alpha-diol diacetateAllopregnan-3beta,20alpha-diol diacetateCU640Z3Q9H[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetateAllopregnan-?3b,?20a-?diol Diacetate(3?,5?,20S)-Pregnane-3,20-diol Diacetate; Allopregnane-3?,20?-diol Diacetate;UNII-CU640Z3Q9H(20S)-5alpha-Pregnane-3beta,20-diol diacetate5ALPHA-PREGNAN-3BETA,20ALPHA-DIOL DIACETATEDTXSID701371881Allopregnan-3b,20a-diol Diacetate
Show more names
Allopregnan-3β,20α-diol DiacetateAllopregnan-?3β,?20α-?diol Diacetate(20S)-5α-Pregnane-3β,20-diol diacetatePregnane-3,20-diol, 3,20-diacetate, (3β,5α,20S)-
EINECS 228-214-1FA66103NS00044237ALLOPREGNANE-3.BETA.,20.ALPHA.-DIOL DIACETATEQ27275785ALLOPREGNANE-3.BETA.,20.ALPHA.-DIOL DIACETATE [MI]PREGNANE-3,20-DIOL, DIACETATE, (3.BETA.,5.ALPHA.,20S)-
Database identifiers
- CAS
6170-08-7- PubChem CID
- 5485632
- DTXSID
DTXSID701371881- UNII
- CU640Z3Q9H
- EC Number
- 228-214-1
- Nikkaji
- J211.436D
Properties
Computed structural propertiesFilling in
- XLogP
- 6.3
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 659
Physicochemical properties
- Melting point
- 164 · 164-165 °C
- Boiling point
- 461.8 · 461.8±18.0 °C(Predicted)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), Ethanol (Slightly, Sonicated), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- FDA UNII
- 640 Z3Q9H · CU640Z3Q9H
Chemistry & industry
Applications
UsesAllopregnan-3b,20a-diol Diacetate is a Progesterone (P755900) derivative, a steroid hormone produced by the corpus luteum. Induces maturation and secretory activity of the uterine endothelium
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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