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79-61-8 | Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-9,11-dichloro-17-hydroxy-, (11b)-
CAS No: 79-61-8 Catalog No: AG00519D MDL No:MFCD00133265
Product Description
Catalog Number:
AG00519D
Chemical Name:
Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-9,11-dichloro-17-hydroxy-, (11b)-
CAS Number:
79-61-8
Molecular Formula:
C23H28Cl2O5
Molecular Weight:
455.3714
MDL Number:
MFCD00133265
IUPAC Name:
[2-[(8S,9R,10S,11S,13S,14S,17R)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
InChI:
InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
InChI Key:
YNNURTVKPVJVEI-GSLJADNHSA-N
SMILES:
CC(=O)OCC(=O)[C@@]1(O)CCC2C1(C)CC(Cl)[C@]1(C2CCC2=CC(=O)C=CC12C)Cl
EC Number:
201-213-3
UNII:
64FTA4579H
Properties
Complexity:
881
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
454.131g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
455.372g/mol
Monoisotopic Mass:
454.131g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
| Simultaneous analysis of twenty-one glucocorticoids in equine plasma by liquid chromatography/tandem mass spectrometry. | Rapid communications in mass spectrometry : RCM 20050101 |
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