methyl 3-[10,15-diethenyl-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: 111153
• Molecular Formular: C36H38N4O4
• Molecular Mass: 590.71132
• Monoisotopic Mass: 590.28930572
• SMILES: COC(=O)CCc1c(C)/c/2=C/C3=N/C(=C/c4c(C)c(C=C)c([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4C)CCC(=O)OC)/C(=C3C)C=C
• Canonical SMILES: COC(=O)CCc1/c/2=C/C3=N/C(=C\c4[nH]c(/C=C\5/N=C(/C=c(/c1C)\[nH]2)C(=C5C=C)C)c(c4C=C)C)/C(=C3CCC(=O)OC)C
• InChI: InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,38-39H,1-2,11-14H2,3-8H3/b27-15+,28-15-,29-16-,30-17-,31-16+,32-17-,33-18-,34-18-
• InChIKey: XNCGCBXDDMJCKW-ZZUNGSQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[10,15-diethenyl-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-[10,15-diethenyl-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: PROTOPORPHYRIN DIMETHYL ESTER

Database IDs

• CAS Number: 5522-66-7
• EC Number: 226-870-3
• PubChem SID: 162103027
• PubChem CID: 194637

CALCULATED PROPERTIES

• Acid pKa: 15.543897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 8.538982
• LogD (pH = 7.4): 8.614578
• Log P: 8.615591
• Molar Refractivity: 173.3494 cm^3
• Polarizability: 71.29645 Å^3
• Polar Surface Area: 109.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05217953

MP Biomedicals Rare Chemical collection