3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6(24),7,9,11(23),12,14,16(22),17,19-dodecaen-4-yl]propanoic acid

• ChemBase ID: 127652
• Molecular Formular: C34H36N4O6
• Molecular Mass: 596.67284
• Monoisotopic Mass: 596.26348489
• SMILES: O=C(O)CCC1=C(/C/2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)/C(=C5C)CCC(=O)O)/C(=C4C)C(O)C)/C(=C3C)C(O)C)C
• Canonical SMILES: OC(=O)CCC1=C(C)/C/2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)/C(=C5C)CCC(=O)O)/C(=C4C)C(O)C)/C(=C3C)C(O)C
• InChI: InChI=1S/C34H36N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
• InChIKey: YSGOXYHWZKLANF-AMPAVEGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(21),2,4,6(24),7,9,11(23),12,14,16(22),17,19-dodecaen-4-yl]propanoic acid
• IUPAC Traditional name: 3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(21),2,4,6(24),7,9,11(23),12,14,16(22),17,19-dodecaen-4-yl]propanoic acid
• Synonyms: Hematoporphyrin

Database IDs

• CAS Number: 14459-29-1
• PubChem SID: 162221970
• PubChem CID: 11103; 5360436
• CHEMBL: 317840
• Chemspider ID: 10632
• Unique Ingredient Identifier: HBT6M5H379
• Wikipedia Title: Hematoporphyrin

CALCULATED PROPERTIES

• Acid pKa: 2.99426
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -0.4090045
• LogD (pH = 7.4): -3.7061996
• Log P: 1.1908332
• Molar Refractivity: 174.3494 cm^3
• Polarizability: 62.964542 Å^3
• Polar Surface Area: 164.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only