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69224-79-9 | Pregna-1,4-diene-3,20-dione,9-chloro-11,17-dihydroxy-16-methyl-21-(1-oxopropoxy)-, (11b,16b)-
CAS No: 69224-79-9 Catalog No: AG005KKK MDL No:
Product Description
Catalog Number:
AG005KKK
Chemical Name:
Pregna-1,4-diene-3,20-dione,9-chloro-11,17-dihydroxy-16-methyl-21-(1-oxopropoxy)-, (11b,16b)-
CAS Number:
69224-79-9
Molecular Formula:
C25H33ClO6
Molecular Weight:
464.9789
IUPAC Name:
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
InChI:
InChI=1S/C25H33ClO6/c1-5-21(30)32-13-20(29)25(31)14(2)10-18-17-7-6-15-11-16(27)8-9-22(15,3)24(17,26)19(28)12-23(18,25)4/h8-9,11,14,17-19,28,31H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
InChI Key:
OPNPEZLXXKGRTA-XGQKBEPLSA-N
SMILES:
CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl
EC Number:
273-917-9
UNII:
W48GW7Z9LK
Properties
Complexity:
925
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
464.197g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
464.983g/mol
Monoisotopic Mass:
464.197g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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