Basic information
- CAS
1174-69-2- 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-BNPPXZMESA-N- Molecular formula
- C25H40O4
- Average molar mass
- 404.6 g/mol
- Monoisotopic mass
- 404.29265975
Names & identifiers
- Preferred name
- (20S)-5-beta-Pregnane-3alpha,20-diol diacetate
- IUPAC
- [(3R,5R,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
- (20S)-5-beta-pregnane-3alpha,20-diol diacetate
- Molecular formula
- C25H40O4
- Molecular weight
- 404.5827
Names & synonyms
1174-69-2(20S)-5-beta-Pregnane-3alpha,20-diol diacetatePregnandiol diacetate[(3R,5R,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] acetate5beta-Pregnan-3#,20#-diol-diacetate(3alpha,5beta,20S)-Pregnane-3,20-diol Diacetate(3?,5?,20S)-Pregnane-3,20-diol Diacetate20-(Acetyloxy)pregnan-3-yl acetate #EINECS 214-637-9pregnane-3,20-diyl diacetate5.beta.-Pregnane-3.alpha.,20.alpha.-diol, diacetateDTXSID80922413
Show more names
3α,20α-Diacetoxy-5β-Pregnane5b-Pregnane-3a-20a-DiolDiacetate5β-PREGNAN-3α, 20α-DIOL DIACETATE(3α,5β,20S)-Pregnane-3,20-diol DiacetatePregnane-3,20-diol, 3,20-diacetate, (3α,5β,20S)-
VDZDKQBSTYNFGG-BNPPXZMESA-NPregnane-3,20-diol, diacetate, (3.alpha.,5.beta.,20S)-MFCD00067607FP65636(S)-1-((3R,5R,8R,9S,10S,13S,14S,17S)-3-Acetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl AcetateSY466138Pregnane-3.alpha.,20.alpha.-diol diacetate5beta-PREGNAN-3alpha, 20alpha-DIOL DIACETATE
Properties
Computed structural properties
- 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
- 180 · 180-181 °C
- Boiling point
- 461.8 · 461.8±18.0 °C(Predicted)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
Chemistry & industry
Applications
Uses(3α,5β,20S)-Pregnane-3,20-diol Diacetate is the end product or metabolite of progesterone in man, monkey and rabbit. Also, it is an intermediate used in the synthesis of Pregnanediol 3α-O-β-D-Glucuronide (P705140), which is the glucuronide conjugate of Pregnanediol (P705130). Levels of Pregnanediol 3α-O-β-D-Glucuronide can be used to monitor the reproductive status of dairy cows. 3α-O-β-D-Glucuronide can be used (as an alternative to creatine) as a reference to adjust other hormonal markers in study of urinary hormonal profiles in the human menstrual cycle.
Suppliers4 total
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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