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strophanthidin ,Cymarigenen,k-Strophanthidin ,S6626_SIGMA,3beta,5,14-T

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摘 要:strophanthidin ,Cymarigenen,k-Strophanthidin ,S6626_SIGMA,3beta,5,14-Trihydroxy-19-oxo-5beta,20(22)-cardenolide,Card-20(22)-enolide, 3,5,14-trihydroxy-19-oxo-, (3.beta.,5.beta.)-, 3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,
[Synonyms]
strophanthidin
Cymarigenen
k-Strophanthidin
S6626_SIGMA
3beta,5,14-Trihydroxy-19-oxo-5beta,20(22)-cardenolide
Card-20(22)-enolide, 3,5,14-trihydroxy-19-oxo-, (3.beta.,5.beta.)-

[Structure]
strophanthidin ,Cymarigenen,k-Strophanthidin ,S6626_SIGMA,3beta,5,14-T

[ Properties Computed from Structure]
Molecular Weight404.49658 [g/mol]
Molecular FormulaC23H32O6
XLogP1.5
H-Bond Donor3
H-Bond Acceptor6
Rotatable Bond Count2
Exact Mass404.219889
MonoIsotopic Mass404.219889
Topological Polar Surface Area104
Heavy Atom Count29
Formal Charge0
Complexity777
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count8
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,
12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Canonical SMILES: CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O
InChI: InChI=1/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,
22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,
2-9,11-12H2,1H3

 
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