chempirical

Chlorophyllin

C34H31CuN4Na3O6CAS 11006-34-1724.16 g/mol

Open in Covalent MOL file
NOO−NN−N−OO−OO−Cu2+Na+Na+Na+
AlkeneCarboxylic acid

Properties

Molecular formula
C34H31CuN4Na3O6
Molar mass
724.16 g/mol
Exact mass
723.1233 Da
logP
-7.20Crippen estimate
Polar surface area
174.4 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
8
Stereocentres
S, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 127 ECHA notifiers. Aggregated from 127 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
11006-34-1
SMILES
C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4nc(cc5[n-]c(cc1[n-]2)c(C)c5CC)C(C)=C4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C.[Cu+2].[Na+].[Na+].[Na+]
InChIKey
HWDGVJUIHRPKFR-ZWPRWVNUSA-I
InChI
InChI=1S/C34H36N4O6.Cu.3Na/c1-7-19-15(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;;;;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);;;;/q;+2;3*+1/p-5/t17-,21-;;;;/m0..../s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • Cuprate(3-), [(7S,8S)-3-carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-7,8-dihydro-2,8,12,17-tetramethyl-21H,23H-porphine-7-propanoato(5-)-κN21,κN22,κN23,κN24]-, sodium (1:3), (SP-4-2)-
  • Chlorophyllin, copper sodium complex
  • Chlorine e6, copper deriv., trisodium salt
  • Cuprate(3-), [(7S,8S)-3-carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-7,8-dihydro-2,8,12,17-tetramethyl-21H,23H-porphine-7-propanoato(5-)-κN21,κN22,κN23,κN24]-, trisodium, (SP-4-2)-
  • Sodium-copper chlorin e6
  • JPM 01-03B
  • Rovisome I
  • Chlorophyllin sodium copper salt
  • Chlorophyllin coppered trisodium salt
  • Copper chlorophyllin a trisodium salt

Work with Chlorophyllin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Chlorophyll A479-61-841 % similar Hemin16009-13-538 % similar Pyropheophorbide A24533-72-037 % similar Heme B14875-96-836 % similar Chlorin E619660-77-636 % similar Sodium copper chlorophyllin28302-36-532 % similar Protoporphyrin disodium50865-01-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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