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Record Information
Version2.0
Created at2024-09-11 07:56:51 UTC
Updated at2024-09-11 07:56:52 UTC
NP-MRD IDNP0336817
Secondary Accession NumbersNone
Natural Product Identification
Common NameC.I. Natural green 5
DescriptionC.I. Natural green 5 belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Based on a literature review very few articles have been published on C.I. Natural green 5.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC68H66Cu2N8O13
Average Mass1330.4110 Da
Monoisotopic Mass1328.33413 Da
IUPAC Name5-(2-carboxyethyl)-7-(carboxymethyl)-19-ethenyl-14-ethyl-15-formyl-4,10,20-trimethyl-2lambda4,22,23lambda4,25-tetraaza-1-cupraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,6,8,10,12,14,16(23),17,19,21(24)-decaene-9-carboxylic acid; 5-(2-carboxyethyl)-7-(carboxymethyl)-19-ethenyl-14-ethyl-4,10,15,20-tetramethyl-2lambda4,22,23lambda4,25-tetraaza-1-cupraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,6,8,10,12,14,16(23),17,19,21(24)-decaene-9-carboxylic acid
Traditional Name5-(2-carboxyethyl)-7-(carboxymethyl)-19-ethenyl-14-ethyl-15-formyl-4,10,20-trimethyl-2lambda4,22,23lambda4,25-tetraaza-1-cupraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,6,8,10,12,14,16(23),17,19,21(24)-decaene-9-carboxylic acid; 5-(2-carboxyethyl)-7-(carboxymethyl)-19-ethenyl-14-ethyl-4,10,15,20-tetramethyl-2lambda4,22,23lambda4,25-tetraaza-1-cupraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,6,8,10,12,14,16(23),17,19,21(24)-decaene-9-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCC1=C(C)C2=[N]3C1=CC1=C(C)C(C(O)=O)=C4N1[Cu]31N3C(=CC5=[N]1C(C(CCC(O)=O)C5C)=C4CC(O)=O)C(C)=C(C=C)C3=C2.CCC1=C(C=O)C2=[N]3C1=CC1=C(C)C(C(O)=O)=C4N1[Cu]31N3C(=CC5=[N]1C(C(CCC(O)=O)C5C)=C4CC(O)=O)C(C)=C(C=C)C3=C2
InChI Identifier
InChI=1/C34H34N4O7.C34H36N4O6.2Cu/c1-6-18-15(3)23-11-24-16(4)20(8-9-29(40)41)32(37-24)21(10-30(42)43)33-31(34(44)45)17(5)25(38-33)12-27-19(7-2)22(14-39)28(36-27)13-26(18)35-23;1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;;/h6,11-14,16,20H,1,7-10H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43,44,45);7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);;/q;;2*+2/p-4
InChI KeyMEJFPNIVBALRRN-UHFFFAOYNA-J
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassNot Available
Direct ParentTetrapyrroles and derivatives
Alternative Parents
Substituents
  • Tetrapyrrole skeleton
  • Tricarboxylic acid or derivatives
  • Pyrrole-3-carboxylic acid
  • Pyrrole-3-carboxylic acid or derivatives
  • Substituted pyrrole
  • Pyrrole
  • Pyrroline
  • Heteroaromatic compound
  • Vinylogous amide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Metalloheterocycle
  • Azacycle
  • Organic metal salt
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic transition metal salt
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aldehyde
  • Carbonyl group
  • Organonitrogen compound
  • Organic salt
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area175.56 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity178.3 m³·mol⁻¹ChemAxon
Polarizability69.51 ųChemAxon
Number of Rings16ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available