Home Other Building Blocks 5β-Pregnane-3α,20α-diol

5β-Pregnane-3α,20α-diol

CAS No.:
80-92-2
Catalog Number:
AG003472
Molecular Formula:
C21H36O2
Molecular Weight:
320.5093
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Purity
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Product Description
Catalog Number:
AG003472
Chemical Name:
5β-Pregnane-3α,20α-diol
CAS Number:
80-92-2
Molecular Formula:
C21H36O2
Molecular Weight:
320.5093
MDL Number:
MFCD00064141
IUPAC Name:
(3R,5R,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
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
InChI Key:
YWYQTGBBEZQBGO-BERLURQNSA-N
SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](O)C)C)C
EC Number:
201-313-7
UNII:
JR3JD1Y22C
Properties
Complexity:
463  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
9  
Defined Bond Stereocenter Count:
0
Exact Mass:
320.272g/mol
Formal Charge:
0
Heavy Atom Count:
23  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
320.517g/mol
Monoisotopic Mass:
320.272g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2  
Literature
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Properties