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1165-27-1 | Pregn-5-en-20-one, 3β-chloro-17-hydroxy- (7CI,8CI)
CAS No: 1165-27-1 Catalog No: AG000CNP MDL No:
Product Description
Catalog Number:
AG000CNP
Chemical Name:
Pregn-5-en-20-one, 3β-chloro-17-hydroxy- (7CI,8CI)
CAS Number:
1165-27-1
Molecular Formula:
C21H31ClO2
Molecular Weight:
350.9226
IUPAC Name:
1-[(3S,8R,9S,10R,13S,14S,17R)-3-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
InChI:
InChI=1S/C21H31ClO2/c1-13(23)21(24)11-8-18-16-5-4-14-12-15(22)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
InChI Key:
VRDGNIDETSCLAU-TVWVXWENSA-N
SMILES:
Cl[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(O)C(=O)C)C)C1)C
NSC Number:
63017
Properties
Complexity:
599
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
350.201g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
350.927g/mol
Monoisotopic Mass:
350.201g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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