Pyropheophorbide A

C33H34N4O3CAS 24533-72-0534.66 g/mol

Open in Covalent MOL file
NNHNNHOOOH
AlkeneCarboxylic acidKetone

Properties

Molecular formula
C33H34N4O3
Molar mass
534.66 g/mol
Exact mass
534.2631 Da
logP
7.41Crippen estimate
Polar surface area
111.7 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
5
Stereocentres
S, Sin SMILES atom order

Hazards

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

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Identifiers

CAS number
24533-72-0
SMILES
C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C
InChIKey
IEGUQQKIFBYXLG-JMEOOALISA-N
InChI
InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12?,24-13-,25-12-,26-14-,27-13?,28-14?,32-22?/t17-,21-/m0/s1

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Names and synonyms

4 names
  • (3S,4S)-9-Ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid
  • Pyrophaeophorbid A
  • 3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, (3S,4S)-
  • 3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, (3S-trans)-

Work with Pyropheophorbide A

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

Chlorin E619660-77-688 % similar 2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-A149402-51-770 % similar Protoporphyrin IX553-12-848 % similar Heme B14875-96-845 % similar Protoporphyrin disodium50865-01-540 % similar 2,18-Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate5522-66-739 % similar Hemin16009-13-538 % similar Chlorophyll A479-61-837 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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