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14413-05-9 | Phosphonic acid, (3,20-dioxopregn-4-en-16-yl)-, diethyl ester (8CI)
CAS No: 14413-05-9 Catalog No: AG001IZK MDL No:
Product Description
Catalog Number:
AG001IZK
Chemical Name:
Phosphonic acid, (3,20-dioxopregn-4-en-16-yl)-, diethyl ester (8CI)
CAS Number:
14413-05-9
Molecular Formula:
C25H39O5P
Molecular Weight:
450.5479
IUPAC Name:
17-acetyl-16-diethoxyphosphoryl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C25H39O5P/c1-6-29-31(28,30-7-2)22-15-21-19-9-8-17-14-18(27)10-12-24(17,4)20(19)11-13-25(21,5)23(22)16(3)26/h14,19-23H,6-13,15H2,1-5H3
InChI Key:
UDQVROCWUJACBF-UHFFFAOYSA-N
SMILES:
CCOP(=O)(C1C[C@@H]2[C@]([C@H]1C(=O)C)(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OCC
NSC Number:
75175
Properties
Complexity:
824
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
450.254g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
450.556g/mol
Monoisotopic Mass:
450.254g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
7
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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