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70522-55-3 | Prednisone 21-Aldehyde
CAS No: 70522-55-3 Catalog No: AG005IGI MDL No:
Product Description
Catalog Number:
AG005IGI
Chemical Name:
Prednisone 21-Aldehyde
CAS Number:
70522-55-3
Molecular Formula:
C21H24O5
Molecular Weight:
356.4123
IUPAC Name:
2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
InChI:
InChI=1S/C21H24O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,11,14-15,18,26H,3-4,6,8,10H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
InChI Key:
ZJGKMJHMOAPNRY-ZPOLXVRWSA-N
SMILES:
O=CC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Properties
Complexity:
792
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
356.162g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
356.418g/mol
Monoisotopic Mass:
356.162g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
88.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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