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5a-Pregnane-3-one-20a-ol

CAT: 0572-TRC-P705135-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P705135-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
516-59-6
Synonyms
Pregnan-3-one, 20-hydroxy-, (5α,20S)-; 5α-Pregnan-3-one, 20α-hydroxy- (6CI,7CI,8CI); (5α,20S)-20-Hydroxypregnan-3-one; 20α-Hydroxy-5α-pregan-3-one; 20α-Hydroxy-5α-pregnan-3-one; 5α,20α-Tetrahydroprogesterone; 5α-Pregnan-20α-ol-3-one; 5α-Pregnane-3-one-20α-ol; Allopregnan-20α-ol-3-one
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Molecular Formula
C21 H34 O2
Molecular Weight
318.49
InChI
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14-,16-,17+,18-,19-,20-,21+/m0/s1
Additionnal Information
IUPAC name: (5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5alpha-Pregnan-20alpha-ol-3-one

5alpha-Pregnan-20alpha-ol-3-one is a 3-oxo-5alpha-steroid and a corticosteroid hormone.

CAS Number516-59-6
PubChem CID3080558
IUPAC Name(5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC21H34O2
Molecular Weight318.5
XLogP4.8
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity500
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)O
InChI
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey
DYVGYXXLXQESJE-SKLBOBKVSA-N
Chemical Structure
2D Structure
2D structure of 5alpha-Pregnan-20alpha-ol-3-one
CAS: 516-59-6
CID: 3080558
Formula: C21H34O2
MW: 318.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.5
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass318.255880323
Monoisotopic Mass318.255880323
Topological Polar Surface Area37.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity500
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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