CID 25320884
PubChem CID
25320884
Structure
Molecular Formula
Status
Non-live
Molecular Weight
407.4 g/mol
Dates
- Create:2009-05-27
Chemical Structure Depiction
ethyl (1R,3R,3aS,6aS)-1-(2,4-dimethoxyphenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
InChI=1S/C20H26N2O7/c1-5-22-17(24)14-15(18(22)25)20(10-23,19(26)29-6-2)21-16(14)12-8-7-11(27-3)9-13(12)28-4/h7-9,14-16,21,23H,5-6,10H2,1-4H3/p+1/t14-,15+,16-,20-/m0/s1
XGJFEYMFJHYLQZ-QOIOWGMHSA-O
CCN1C(=O)[C@H]2[C@H](C1=O)[C@@]([NH2+][C@H]2C3=C(C=C(C=C3)OC)OC)(CO)C(=O)OCC
C20H27N2O7+
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
407.4 g/mol
Property Name
XLogP3-AA
Property Value
-0.1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
407.18182620 g/mol
Property Name
Monoisotopic Mass
Property Value
407.18182620 g/mol
Property Name
Topological Polar Surface Area
Property Value
119 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
657
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
4
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS