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1232-18-4 | Pregn-4-en-3-one
CAS No: 1232-18-4 Catalog No: AG000K5M MDL No:
Product Description
Catalog Number:
AG000K5M
Chemical Name:
Pregn-4-en-3-one
CAS Number:
1232-18-4
Molecular Formula:
C21H32O
Molecular Weight:
300.4782
IUPAC Name:
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h13-14,17-19H,4-12H2,1-3H3/t14-,17-,18-,19-,20+,21-/m0/s1
InChI Key:
AYGFEWYXKDFVIQ-NWSAAYAGSA-N
SMILES:
CC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Properties
Complexity:
518
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
300.245g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
300.486g/mol
Monoisotopic Mass:
300.245g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.7
Literature
| Title | Journal |
|---|---|
| Chromatographic and mass spectral characterization of budesonide and a series of structurally related corticosteroids using LC-MS. | Journal of pharmaceutical and biomedical analysis 20050901 |
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