chempirical

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. Search the SDS library

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

Weigh it out

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

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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