Methylpheophorbide-a-(hexyl-ether)
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Basic information
- CAS
128146-77-0- Standard SMILES
CCCCCCOC(C)C1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)[C@H](C(=O)OC)C(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C- InChIKey
WMMKPMHTDDGBAP-FLUJDLMCSA-N- Molecular formula
- C42H52N4O6
- Average molar mass
- 708.9 g/mol
- Monoisotopic mass
- 708.38868539
Names & identifiers
- Preferred name
- Methylpheophorbide-a-(hexyl-ether)
- IUPAC
- methyl (3R,21S,22S)-11-ethyl-16-(1-hexoxyethyl)-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
- English name
- methylpheophorbide-a-(hexyl-ether)
- Molecular formula
- C42H52N4O6
- Molecular weight
- 708.89
Names & synonyms
MP-A-6EMethylpheophorbide-a-(hexyl-ether)128146-77-0CHEMBL358765Methyl 14-ethyl-9-(1-(hexyloxy)ethyl)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoate3-Phorbinepropanoic acid, 14-ethyl-9-(1-(hexyloxy)ethyl)-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, methyl ester3-Phorbinepropanoic acid, 14-ethyl-9-[1-(hexyloxy)ethyl]-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, methyl ester, (3S,4S,21R)-
Database identifiers
- CAS
128146-77-0- PubChem CID
- 164253
- ChEMBL
CHEMBL358765- Nikkaji
- J1.126.435B
Properties
Computed structural propertiesFilling in
- XLogP
- 4.7
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 14
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,940
Physicochemical properties
- Boiling point
- 964.7 · 964.7±65.0 °C(Predicted)
- Density
- 1.18 · 1.180±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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