methyl 3-[9,14-bis(1-hydroxyethyl)-20-(3-methoxy-3-oxopropyl)-5,10,15,19-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: 105878
• Molecular Formular: C36H42N4O6
• Molecular Mass: 626.74188
• Monoisotopic Mass: 626.31043508
• SMILES: COC(=O)CCc1c(C)/c/2=C/C3=N/C(=C/c4c(C(C)O)c(C)c([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4C)CCC(=O)OC)/C(=C3C(C)O)C
• Canonical SMILES: COC(=O)CCC1=C(C)/C/2=C/c3[nH]c(c(c3C)C(O)C)/C=C\3/N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(CCC(=O)OC)c4C)C(=C3C)C(O)C
• InChI: InChI=1S/C36H42N4O6/c1-17-23(9-11-33(43)45-7)29-16-30-24(10-12-34(44)46-8)18(2)26(38-30)14-31-36(22(6)42)20(4)28(40-31)15-32-35(21(5)41)19(3)27(39-32)13-25(17)37-29/h13-16,21-22,38-39,41-42H,9-12H2,1-8H3/b25-13-,26-14-,27-13-,28-15+,29-16-,30-16-,31-14+,32-15-
• InChIKey: BIONBQTVWKNFKA-OSRWREDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[9,14-bis(1-hydroxyethyl)-20-(3-methoxy-3-oxopropyl)-5,10,15,19-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-[9,14-bis(1-hydroxyethyl)-20-(3-methoxy-3-oxopropyl)-5,10,15,19-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: HEMATOPORPHYRIN IX DIMETHYL ESTER

Database IDs

• PubChem SID: 162105907
• PubChem CID: 169446

CALCULATED PROPERTIES

• Acid pKa: 14.333984
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 6.3638268
• LogD (pH = 7.4): 6.4396214
• Log P: 6.440637
• Molar Refractivity: 176.4462 cm^3
• Polarizability: 72.763 Å^3
• Polar Surface Area: 150.42 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: >97%

DETAILS

MP Biomedicals - 02194895

Crystalline
Purity: >97%