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14413-01-5 | Phosphonic acid, (3β-hydroxy-20-oxopregn-5-en-16-yl)-, diethyl ester (8CI)
CAS No: 14413-01-5 Catalog No: AG001IZL MDL No:
Product Description
Catalog Number:
AG001IZL
Chemical Name:
Phosphonic acid, (3β-hydroxy-20-oxopregn-5-en-16-yl)-, diethyl ester (8CI)
CAS Number:
14413-01-5
Molecular Formula:
C25H41O5P
Molecular Weight:
452.5638
IUPAC Name:
1-(16-diethoxyphosphoryl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
InChI:
InChI=1S/C25H41O5P/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/h8,18-23,27H,6-7,9-15H2,1-5H3
InChI Key:
PAGAUXDBGHRKRS-UHFFFAOYSA-N
SMILES:
CCOP(=O)(C1C[C@@H]2[C@]([C@H]1C(=O)C)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)OCC
NSC Number:
77620
Properties
Complexity:
783
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.269g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
452.572g/mol
Monoisotopic Mass:
452.269g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
8
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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