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566-58-5

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Basic Information
CAS No.: 566-58-5
Name: 5-ALPHA-PREGNAN-3-ALPHA, 20-ALPHA-DIOL
Article Data: 22
Molecular Structure:
Molecular Structure of 566-58-5 (5-ALPHA-PREGNAN-3-ALPHA, 20-ALPHA-DIOL)
Formula: C21H36 O2
Molecular Weight: 320.516
Synonyms: 5a-Pregnane-3a,20a-diol (8CI); 3a,20a-Dihydroxy-5a-pregnane;Allopregnane-3a,20a-diol; Allopregnanediol
Density: 1.053g/cm3
Melting Point: 240-242°C
Boiling Point: 435.9°Cat760mmHg
Flash Point: 191°C
PSA: 40.46000
LogP: 4.38700
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Chemistry

Molecule structure of 5alpha-Pregnane-3alpha,20alpha-diol (CAS NO.566-58-5):

IUPAC Name: (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-Hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 
Molecular Weight: 320.50934 [g/mol]
Molecular Formula: C21H36O2 
Index of Refraction: 1.531
Molar Refractivity: 94.13 cm3
Molar Volume: 304.2 cm3
Surface Tension: 40.1 dyne/cm
Density: 1.053 g/cm3 
Melting Point: 240-242 °C
Flash Point: 191 °C
Enthalpy of Vaporization: 79.91 kJ/mol
Boiling Point: 435.9 °C at 760 mmHg
Vapour Pressure: 1.98E-09 mmHg at 25 °C
XLogP3-AA: 5.2
H-Bond Donor: 2
H-Bond Acceptor: 2
Rotatable Bond Count: 1
Exact Mass: 320.27153
MonoIsotopic Mass: 320.27153
Topological Polar Surface Area: 40.5
Heavy Atom Count: 23
Canonical SMILES: CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O
Isomeric SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)O
InChI: InChI=1S/C21H36O2/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/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey: YWYQTGBBEZQBGO-CGVINKDUSA-N
Product Categories: Steroids & Hormones - 13C & 2H; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals; Steroids

Uses

 5alpha-Pregnane-3alpha,20alpha-diol (CAS NO.566-58-5) is used as progesterone metabolite.

Specification

 5alpha-Pregnane-3alpha,20alpha-diol (CAS NO.566-58-5) is also named as Allopregnane-3alpha,20alpha-diol ; (3alpha,5alpha,20S)-Prgnane-3,20-diol ; Prgnane-3,20-diol, (3alpha,5alpha,20S)- . It is white solid.