3-[16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoic acid

• ChemBase ID: 105883
• Molecular Formular: C35H36N4O5
• Molecular Mass: 592.68414
• Monoisotopic Mass: 592.26857027
• SMILES: CCC1=C(C)/C/2=C/c3c(C=C)c(C)c([nH]3)/C=C/3\N=C(C(CCC(=O)O)C3C)C3=c4[nH]/c(=C\C1=N2)/c(C)c4C(=O)C3C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)c2c3=C1C1=N/C(=C\c4[nH]c(c(c4C)C=C)/C=C/4\N=C(/C=c(/c2C)\[nH]3)C(=C4C)CC)/C(C1CCC(=O)O)C
• InChI: InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12+,23-13-,24-12-,25-14-,26-13+,27-14-,32-30-
• InChIKey: NSFSLUUZQIAOOX-XXTGZKQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoic acid
• IUPAC Traditional name: 3-[16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoic acid
• Synonyms: PHEOPHORBIDE A

Database IDs

• PubChem SID: 162105367
• PubChem CID: 5901209

CALCULATED PROPERTIES

• Acid pKa: 2.5829077
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.806261
• LogD (pH = 7.4): 1.8469609
• Log P: 4.05104
• Molar Refractivity: 167.465 cm^3
• Polarizability: 67.38202 Å^3
• Polar Surface Area: 138.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Protect from light

DETAILS

MP Biomedicals - 02194907

Light Sensitive