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1236-09-5 | Pregn-5-ene-3,20-dione (6CI,7CI,8CI,9CI)
CAS No: 1236-09-5 Catalog No: AG000KUG MDL No:
Product Description
Catalog Number:
AG000KUG
Chemical Name:
Pregn-5-ene-3,20-dione (6CI,7CI,8CI,9CI)
CAS Number:
1236-09-5
Molecular Formula:
C21H30O2
Molecular Weight:
314.4617
IUPAC Name:
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
InChI Key:
MNRHZPCIEGLWGK-LEKSSAKUSA-N
SMILES:
O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C
NSC Number:
12875
Properties
Complexity:
589
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
314.225g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
314.469g/mol
Monoisotopic Mass:
314.225g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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