Home Carboxys Pregn-4-ene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11b)-

Pregn-4-ene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11b)-

CAS No.:
2203-97-6
Catalog Number:
AG00I4AZ
Molecular Formula:
C25H34O8
Molecular Weight:
462.5327
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Purity
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Product Description
Catalog Number:
AG00I4AZ
Chemical Name:
Pregn-4-ene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11b)-
CAS Number:
2203-97-6
Molecular Formula:
C25H34O8
Molecular Weight:
462.5327
MDL Number:
MFCD00046256
IUPAC Name:
4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
InChI:
InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1
InChI Key:
VWQWXZAWFPZJDA-CGVGKPPMSA-N
SMILES:
OC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
UNII:
IHV1VP592V
Properties
Complexity:
908  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
7  
Defined Bond Stereocenter Count:
0
Exact Mass:
462.225g/mol
Formal Charge:
0
Heavy Atom Count:
33  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
462.539g/mol
Monoisotopic Mass:
462.225g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Literature
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Properties