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ZINC02446449,,, :Molecular Weight416.426 [g/mol]Molecular FormulaC24

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摘 要:ZINC02446449,,, :Molecular Weight416.426 [g/mol]Molecular FormulaC24H20N2O5XLogP3H-Bond Donor2H-Bond Acceptor6Rotatable Bond Count4Tautomer Count40Exact Mass416.137222MonoIsotopic Mass416.137222Topological Polar Surface Area90.3Heavy Atom Count31Fo
[Synonyms]
ZINC02446449


Properties Computed from Structure:Molecular Weight416.426 [g/mol]Molecular FormulaC24H20N2O5XLogP3H-Bond Donor2H-Bond Acceptor6Rotatable Bond Count4Tautomer Count40Exact Mass416.137222MonoIsotopic Mass416.137222Topological Polar Surface Area90.3Heavy Atom Count31Formal Charge0Complexity675Isotope Atom Count0Defined Atom StereoCenter Count3Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: (3R,3aS,6aR)-3-(3,4-dihydroxyphenyl)-2-phenyl-5-(phenylmethyl)-3a,
6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
Canonical SMILES: C1=CC=C(C=C1)CN2C(=O)C3C(N(OC3C2=O)C4=CC=CC=C4)C5=CC(=C(C=C5)O)O
Isomeric SMILES: C1=CC=C(C=C1)CN2C(=O)[C@H]3[C@@H](N(O[C@H]3C2=O)C4=CC=CC=C4)C5=CC(=C(C=
C5)O)O
InChI: InChI=1/C24H20N2O5/c27-18-12-11-16(13-19(18)28)21-20-22(31-26(21)17-9-5-
2-6-10-17)24(30)25(23(20)29)14-15-7-3-1-4-8-15/h1-13,20-22,27-28H,
14H2/t20-,21-,22+/m0/s1


Compound Info:CID: 2042054  Create Date: 2005-07-14
Related Compounds:
Same, Connectivity: 6 Links

Similar Compounds: 105 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 33402503 - External ID: 1539226
   ZINC ( 1 )
SID: 2447516 - External ID: ZINC02446449

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2447516 - External ID: ZINC02446449

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2042054Molecular Weight416.426 [g/mol]Molecular FormulaC24H20N2O5XLogP3H-Bond Donor2H-Bond Acceptor6  Links
Chemical Structure Search

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[Structure]
ZINC02446449,,,   :Molecular Weight416.426 [g/mol]Molecular FormulaC24

[ Properties Computed from Structure]
Molecular Weight416.426 [g/mol]
Molecular FormulaC24H20N2O5
XLogP3
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count4
Tautomer Count40
Exact Mass416.137222
MonoIsotopic Mass416.137222
Topological Polar Surface Area90.3
Heavy Atom Count31
Formal Charge0
Complexity675
Isotope Atom Count0
Defined Atom StereoCenter Count3
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (3R,3aS,6aR)-3-(3,4-dihydroxyphenyl)-2-phenyl-5-(phenylmethyl)-3a,
6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
Canonical SMILES: C1=CC=C(C=C1)CN2C(=O)C3C(N(OC3C2=O)C4=CC=CC=C4)C5=CC(=C(C=C5)O)O
Isomeric SMILES: C1=CC=C(C=C1)CN2C(=O)[C@H]3[C@@H](N(O[C@H]3C2=O)C4=CC=CC=C4)C5=CC(=C(C=
C5)O)O
InChI: InChI=1/C24H20N2O5/c27-18-12-11-16(13-19(18)28)21-20-22(31-26(21)17-9-5-
2-6-10-17)24(30)25(23(20)29)14-15-7-3-1-4-8-15/h1-13,20-22,27-28H,
14H2/t20-,21-,22+/m0/s1

 
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