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CBMicro_032514,Oprea1_359004,BIM-0032594.P001, 2,4-bis(benzoyl)-5-hydr

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摘 要:CBMicro_032514,Oprea1_359004,BIM-0032594.P001, 2,4-bis(benzoyl)-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one,Canonical SMILES: CC1(CC(=O)C(C(C1C(=O)C2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)C4=CC=,CC=C4)O,InChI: InChI=1/C27H23NO6/c1-27(32)16
[Synonyms]
CBMicro_032514
Oprea1_359004
BIM-0032594.P001

[Structure]
CBMicro_032514,Oprea1_359004,BIM-0032594.P001, 2,4-bis(benzoyl)-5-hydr

[ Properties Computed from Structure]
Molecular Weight457.47462 [g/mol]
Molecular FormulaC27H23NO6
XLogP3.9
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count10
Exact Mass457.152537
MonoIsotopic Mass457.152537
Topological Polar Surface Area115
Heavy Atom Count34
Formal Charge0
Complexity793
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count4
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2,4-bis(benzoyl)-5-hydroxy-5-methyl-3-(3-nitrophenyl)cyclohexan-1-one
Canonical SMILES: CC1(CC(=O)C(C(C1C(=O)C2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)C4=CC=
CC=C4)O
InChI: InChI=1/C27H23NO6/c1-27(32)16-21(29)23(25(30)17-9-4-2-5-10-17)22(19-13-
8-14-20(15-19)28(33)34)24(27)26(31)18-11-6-3-7-12-18/h2-15,22-24,32H,
16H2,1H3

 
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