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Chemical structure of Purpurin 18

GC60312

Purpurin 18

Also known as 3-[(22S,23S)-17-ethenyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4-oxa-8,24,25,26-tetrazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14(26),15,17,19(25),20-decaen-23-yl]propanoic acid

Purpurin 18, a derivative of chlorophyll, is an interesting dihydroporphyrin for generating photosensitizers

ChemicalCAS25465-77-4MW564.63FormulaC33H32N4O5
CAS number
25465-77-4
Molecular weight
564.63
Formula
C33H32N4O5
Solubility
DMSO ： 10 mg/mL (17·71 mM; ultrasonic and warming and heat to 60°C); Ethanol ： < 1 mg/mL (insoluble)
InChIKey
KUFHJWJISCAHNP-JXFKEZNVSA-N
Catalogue number
GC60312
Brand
GLPBIO
Computed properties PubChem CID 161493 · XLogP 3.7 · TPSA 138 Ų · H-bond donors 3
XLogP
3.7
TPSA
138 Ų
H-bond donors
3
H-bond acceptors
7
Rotatable bonds
5
Heavy atoms
42

SMILES CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=O)OC4=O)C)C

Computed descriptors from PubChem (CID 161493), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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