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1766-05-8 | Pregn-5-ene-3,20-dione, 4,4-difluoro- (6CI,8CI)
CAS No: 1766-05-8 Catalog No: AG0024RZ MDL No:
Product Description
Catalog Number:
AG0024RZ
Chemical Name:
Pregn-5-ene-3,20-dione, 4,4-difluoro- (6CI,8CI)
CAS Number:
1766-05-8
Molecular Formula:
C21H28F2O2
Molecular Weight:
350.4426
IUPAC Name:
(8S,9S,10R,13S,14S,17S)-17-acetyl-4,4-difluoro-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C21H28F2O2/c1-12(24)14-5-6-15-13-4-7-17-20(3,11-9-18(25)21(17,22)23)16(13)8-10-19(14,15)2/h7,13-16H,4-6,8-11H2,1-3H3/t13-,14+,15-,16-,19+,20+/m0/s1
InChI Key:
OTTUKNSDVUSPGW-WOEIGVFJSA-N
SMILES:
CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2(F)F
UNII:
3S6OA3M74Z
NSC Number:
50302
Properties
Complexity:
667
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
350.206g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
350.45g/mol
Monoisotopic Mass:
350.206g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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