methyl 3-[20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoate

• ChemBase ID: 107845
• Molecular Formular: C32H34N4O4
• Molecular Mass: 538.63676
• Monoisotopic Mass: 538.25800559
• SMILES: COC(=O)CCc1c(C)/c/2=C/C3=N/C(=C/c4c(C)cc([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4C)CCC(=O)OC)/C=C3C
• Canonical SMILES: COC(=O)CCC1=C(C)/C/2=C/c3cc(c([nH]3)/C=C\3/N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(CCC(=O)OC)c4C)C(=C3)C)C
• InChI: InChI=1S/C32H34N4O4/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22/h11-16,33,36H,7-10H2,1-6H3/b21-13+,22-14-,25-13-,26-15+,27-14-,28-15-,29-16-,30-16-
• InChIKey: MTXRVEYQSPRYBW-LUIZHJLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoate
• IUPAC Traditional name: methyl 3-[20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoate
• Synonyms: DEUTEROPORPHYRIN IX DIMETHYL ESTER

Database IDs

• CAS Number: 10589-94-3
• PubChem SID: 162094040
• PubChem CID: 95097

CALCULATED PROPERTIES

• Acid pKa: 15.485118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 7.0193973
• LogD (pH = 7.4): 7.140517
• Log P: 7.1421866
• Molar Refractivity: 153.9768 cm^3
• Polarizability: 64.22317 Å^3
• Polar Surface Area: 109.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205194

MP Biomedicals Rare Chemical collection