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CID 19746055

PubChem CID
19746055
Structure
CID 19746055_small.png
Molecular Formula
Status
Non-live
Molecular Weight
435.5 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 19746055.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;phenylhydrazine

2.1.2 InChI

InChI=1S/C19H21NO4.C6H8N2/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;7-8-6-4-2-1-3-5-6/h2-4,14,17,21,23H,1,5-10H2;1-5,8H,7H2

2.1.3 InChIKey

LCGNQQHPLGUBFY-UHFFFAOYSA-N

2.1.4 SMILES

Isomeric SMILES
C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O.C1=CC=C(C=C1)NN

2.2 Molecular Formula

C25H29N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
435.5 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
435.21580641 g/mol
Property Name
Monoisotopic Mass
Property Value
435.21580641 g/mol
Property Name
Topological Polar Surface Area
Property Value
108A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
651
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
4
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS