(3alpha,5beta,6alpha)-3,6-Dihydroxypregnan-20-one
Basic information
- CAS
570-78-5- Standard SMILES
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
HHUZGDMRRLQZIQ-PXWUZWBYSA-N- Molecular formula
- C21H34O3
- Average molar mass
- 334.5 g/mol
- Monoisotopic mass
- 334.25079494
Overview
3alpha,6alpha-Dihydroxy-5beta-pregnan-20-one is a corticosteroid hormone.
Names & identifiers
- Preferred name
- (3alpha,5beta,6alpha)-3,6-Dihydroxypregnan-20-one
- IUPAC
- 1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
- English name
- 5-beta-Pregnan-3-alpha, 6-alpha-diol-20-one
- Molecular formula
- C21H34O3
- Molecular weight
- 334.49
Names & synonyms
570-78-5Pregnan-3,6-diol-20-one617IS2U65V(3alpha,5beta,6alpha)-3,6-Dihydroxypregnan-20-onePregnan-20-one, 3,6-dihydroxy-, (3alpha,5beta,6alpha)-RefChem:9059463alpha,6alpha-Dihydroxy-5beta-pregnan-20-oneNSC-509201-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone6-alpha-Hydroxypregnanolonediolone3-alpha,6-alpha-Dihydroxy-5-beta-pregnan-20-one
Show more names
6α-Hydroxypregnanolone5β-Pregnan-3α,6α-diol-20-one3α,6α-Dihydroxy-5β-pregnan-20-one3ALPHA,6ALPHA-Dihydroxy-5B-pregnan-20-onePregnan-20-one,3,6-dihydroxy-, (3a,5b,6a)-Pregnan-20-one, 3,6-dihydroxy-, (3α,5β,6α)-
6alpha-HydroxypregnanoloneEINECS 209-333-83,6-Dihydroxypregnan-20-oneNSC 509205beta-Pregnan-20-one, 3alpha,6alpha-dihydroxy-6?-HydroxypregnanoloneWLN: L E5 B666TJ A1 E1 FV1 LQ OQ3.alpha.,6.alpha.-Dihydroxy-5.beta.-pregnan-20-one
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 531
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 191 · 191-193 °C(Solv: ethyl acetate (141-78-6))
- Boiling point
- 469.7 · 469.7±30.0 °C(Predicted)
- Density
- 1.117 · 1.117±0.06 g/cm3(Predicted)
- pka
- 14.72 · 14.72±0.70(Predicted)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 617 IS2U65V · 617IS2U65V
Chemistry & industry
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 3alpha,6alpha-Dihydroxy-5beta-pregnan-20-one is a corticosteroid hormone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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