chempirical

Chlorin E6

C34H36N4O6CAS 19660-77-6596.68 g/mol

Open in Covalent MOL file
NOOHNHNNHOOHOOH
AlkeneCarboxylic acid

Properties

Molecular formula
C34H36N4O6
Molar mass
596.68 g/mol
Exact mass
596.2635 Da
logP
6.99Crippen estimate
Polar surface area
169.3 Ų
H-bond donors / acceptors
5 / 5
Rotatable bonds
8
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
19660-77-6
SMILES
C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIKey
VAJLRIOJDADNAT-QXILTCMVSA-N
InChI
InChI=1S/C34H36N4O6/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/h7,12-14,17,21,35,38H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/b23-12?,24-13-,25-12-,26-14-,27-13?,28-14?,32-22?,33-22-/t17-,21-/m0/s1

Weigh it out

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

Names and synonyms

13 names · show all
  • 21H,23H-Porphine-7-propanoic acid, 3-carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-7,8-dihydro-2,8,12,17-tetramethyl-, (7S,8S)-
  • Photolon
  • 2-Porphinepropionic acid, 18-carboxy-20-(carboxymethyl)-13-ethyl-2β,3-dihydro-3β,7,12,17-tetramethyl-8-vinyl-
  • Chlorine e6
  • 21H,23H-Porphine-2-propanoic acid, 18-carboxy-20-(carboxymethyl)-8-ethenyl-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-, (2S-trans)-
  • (7S,8S)-3-Carboxy-5-(carboxymethyl)-13-ethenyl-18-ethyl-7,8-dihydro-2,8,12,17-tetramethyl-21H,23H-porphine-7-propanoic acid
  • Phytochlorine e6
  • Chlorine a6
  • Phytochlorin
  • Phytochlorin e6
  • Chlorin a6
  • Chlorophyllin
  • Photochlorine

Work with Chlorin E6

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

Pyropheophorbide A24533-72-088 % similar 2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-A149402-51-762 % similar Protoporphyrin IX553-12-848 % similar Heme B14875-96-844 % similar 2,18-Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate5522-66-739 % similar Protoporphyrin disodium50865-01-538 % similar Chlorophyll A479-61-837 % similar Hemin16009-13-537 % similar

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

Elsewhere

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