CID 28360820
PubChem CID
28360820
Structure
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
469.3 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
4-[[(E)-3-carboxylatoprop-2-enoyl]oxymethyl]-10-formyl-9-hydroxy-1,7-dimethyl-3-oxido-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/p-3/b4-3+
VEGGRTFDFMUBPD-ONEGZZNKSA-K
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)/C=C/C(=O)[O-])[O-])C(=O)[O-])C)C=O)O
C22H13O12-3
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
469.3 g/mol
Property Name
XLogP3-AA
Property Value
3.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
469.04070085 g/mol
Property Name
Monoisotopic Mass
Property Value
469.04070085 g/mol
Property Name
Topological Polar Surface Area
Property Value
202 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
-3
Property Name
Complexity
Property Value
857
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
1
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
CONTENTS