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delta(sup 1,4)-Digitoxigenone,BRN 1298204,LS-52290,14-Hydroxy-3-oxocar

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摘 要:delta(sup 1,4)-Digitoxigenone,BRN 1298204,LS-52290,14-Hydroxy-3-oxocarda-1,4,20(22)-trienolide,CARDA-1,4,20(22)-TRIENOLIDE, 14-HYDROXY-3-OXO-,13328-63-7, 4-[(10R,13R,14S)-14-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,15,16,,17-octahydro-6H-cyclopenta[a
[Synonyms]
delta(sup 1,4)-Digitoxigenone
BRN 1298204
LS-52290
14-Hydroxy-3-oxocarda-1,4,20(22)-trienolide
CARDA-1,4,20(22)-TRIENOLIDE, 14-HYDROXY-3-OXO-
13328-63-7

[Structure]
delta(sup 1,4)-Digitoxigenone,BRN 1298204,LS-52290,14-Hydroxy-3-oxocar

[ Properties Computed from Structure]
Molecular Weight368.46602 [g/mol]
Molecular FormulaC23H28O4
XLogP2.9
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count1
Tautomer Count3
Exact Mass368.198759
MonoIsotopic Mass368.198759
Topological Polar Surface Area63.6
Heavy Atom Count27
Formal Charge0
Complexity820
Isotope Atom Count0
Defined Atom StereoCenter Count3
Undefined Atom StereoCenter Count3
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-[(10R,13R,14S)-14-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,15,16,
17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
Canonical SMILES: CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5=CC(=O)C=CC35C
Isomeric SMILES: C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CCC5=CC(=O)C=C[C@]35C
InChI: InChI=1/C23H28O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-
23(19,22)26)14-11-20(25)27-13-14/h5,8,11-12,17-19,26H,3-4,6-7,9-10,13H2,
1-2H3/t17u,18u,19u,21-,22+,23-/m0/s1

 
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