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15687-21-5 | Pregn-4-ene-3,20-dione, 17-hydroxy-6-(trifluoromethyl)-, (6α)-
CAS No: 15687-21-5 Catalog No: AG001P2A MDL No:
Product Description
Catalog Number:
AG001P2A
Chemical Name:
Pregn-4-ene-3,20-dione, 17-hydroxy-6-(trifluoromethyl)-, (6α)-
CAS Number:
15687-21-5
Molecular Formula:
C22H29F3O3
Molecular Weight:
398.4591
IUPAC Name:
(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-(trifluoromethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C22H29F3O3/c1-12(26)21(28)9-6-16-14-11-18(22(23,24)25)17-10-13(27)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,14-16,18,28H,4-9,11H2,1-3H3/t14-,15+,16+,18+,19-,20+,21+/m1/s1
InChI Key:
CDZJOBWKHSYNMO-SCUQKFFVSA-N
SMILES:
O=C1CC[C@]2(C(=C1)[C@H](C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C(F)(F)F)C
UNII:
K80185F39X
Properties
Complexity:
757
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
398.207g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
398.466g/mol
Monoisotopic Mass:
398.207g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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