3-[20-(2-carboxyethyl)-10,15-diethenyl-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]propanoic acid

• ChemBase ID: 102710
• Molecular Formular: C34H34N4O4
• Molecular Mass: 562.65816
• Monoisotopic Mass: 562.25800559
• SMILES: Cc1c2[nH]c(/C=C/3\N=C(/C=c/4\[nH]/c(=C\C5=N/C(=C\2)/C(=C5C=C)C)/c(C)c4C=C)C(=C3CCC(=O)O)C)c1CCC(=O)O
• Canonical SMILES: C=CC1=C(C)/C/2=C/c3[nH]c(c(c3C)CCC(=O)O)/C=C/3\N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(C)c4C=C)C(=C3CCC(=O)O)C
• InChI: InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: FEDYMSUPMFCVOD-UJJXFSCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[20-(2-carboxyethyl)-10,15-diethenyl-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]propanoic acid
• IUPAC Traditional name: 3-[20-(2-carboxyethyl)-10,15-diethenyl-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]propanoic acid
• Synonyms: Depocolin-S; Ooporphyrin disodium salt; 3,7,12,17-Tetramethyl-8,13-divinyl-2,18-porphinedipropionic acid disodium salt; PROTOPORPHYRIN IX DISODIUM SALT

Database IDs

• CAS Number: 50865-01-5
• EC Number: 256-815-9
• PubChem SID: 162090283
• PubChem CID: 4971

CALCULATED PROPERTIES

• Acid pKa: 3.6825151
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 5.600841
• LogD (pH = 7.4): 2.2467244
• Log P: 6.7771406
• Molar Refractivity: 163.8112 cm^3
• Polarizability: 67.07024 Å^3
• Polar Surface Area: 131.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: TS5450000

Product Information

• Purity: ~95%

DETAILS

MP Biomedicals - 02102757

Disodium Salt
Purity: ~95%