chempirical

2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-A

C39H48N4O4CAS 149402-51-7636.84 g/mol

Open in Covalent MOL file
ONNHNHNOOHO
AlkeneCarboxylic acidEtherKetone

Properties

Molecular formula
C39H48N4O4
Molar mass
636.84 g/mol
Exact mass
636.3676 Da
logP
9.42Crippen estimate
Polar surface area
121.0 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
11
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
149402-51-7
SMILES
CCCCCCOC(C)c1c(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
PVXGCBZIVFCMJK-UOFJUDOESA-N
InChI
InChI=1S/C39H48N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26,41,43H,8-16H2,1-7H3,(H,45,46)/b28-19-,29-17-,30-17?,31-18-,32-18?,33-19?,38-27?/t21-,24?,26-/m0/s1

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

Names and synonyms

8 names
  • 3-Phorbinepropanoic acid, 14-ethyl-9-[1-(hexyloxy)ethyl]-4,8,13,18-tetramethyl-20-oxo-, (3S,4S)-
  • (3S,4S)-14-Ethyl-9-[1-(hexyloxy)ethyl]-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid
  • 3-Devinyl-3-(1′-hexyloxy)ethylpyropheophorbide A
  • HPPH
  • 3-[1′-(Hexyloxy)ethyl]-3-devinylpyropheophorbide a
  • 2-[1′-(Hexyloxy)ethyl]-2-devinylpyropheophorbide a
  • Photochlor
  • 2-(1-Hexyloxyethyl)-2-devinylpyropheophorbide a

Work with 2-(1-Hexyloxyethyl)-2-devinyl 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

Pyropheophorbide A24533-72-070 % similar Chlorin E619660-77-662 % similar Hematoporphyrin14459-29-137 % similar Hematoporphyrin dihydrochloride17696-69-436 % similar Protoporphyrin IX553-12-832 % similar

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

Elsewhere

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