3-[(21S,22S)-11-ethyl-16-[1-(hexyloxy)ethyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

• ChemBase ID: 125240
• Molecular Formular: C39H46N4O4
• Molecular Mass: 634.80694
• Monoisotopic Mass: 634.35190597
• SMILES: O=C(O)CC[C@@H]1C2=N/C(=C\C3=N/C(=C\C4=N/C(=C\C5=NC6=C2CC(=O)C6=C5C)/C(=C4C)CC)/C(=C3C)C(OCCCCCC)C)/[C@H]1C
• Canonical SMILES: CCCCCCOC(C1=C(C)C2=N/C/1=C\C1=N/C(=C\C3=NC4=C(C5=N/C(=C\2)/[C@@H](C)[C@@H]5CCC(=O)O)CC(=O)C4=C3C)/C(=C1C)CC)C
• InChI: InChI=1S/C39H46N4O4/c1-8-10-11-12-15-47-24(7)36-22(5)30-17-29-21(4)26(13-14-35(45)46)38(42-29)27-16-34(44)37-23(6)31(43-39(27)37)18-32-25(9-2)20(3)28(40-32)19-33(36)41-30/h17-19,21,24,26H,8-16H2,1-7H3,(H,45,46)/b28-19-,29-17-,30-17-,31-18-,32-18-,33-19-,38-27-/t21-,24?,26-/m0/s1
• InChIKey: DNCMTKWJHMOJCX-NMWXTPPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(21S,22S)-11-ethyl-16-[1-(hexyloxy)ethyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^5,^8.1^1^0,^1^3.1^1^5,^1^8.0^2,^6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
• IUPAC Traditional name: 3-[(21S,22S)-11-ethyl-16-[1-(hexyloxy)ethyl]-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^5,^8.1^1^0,^1^3.1^1^5,^1^8.0^2,^6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
• Synonyms: Photochlor; 2-(1-Hexyloxyethyl)-2-devinyl pyropheophorbide-a

Database IDs

• CAS Number: 149402-51-7
• PubChem SID: 162219590
• PubChem CID: 5488034; 71308133
• Chemspider ID: 4589621
• Wikipedia Title: 2-(1-Hexyloxyethyl)-2-devinyl_pyropheophorbide-a

CALCULATED PROPERTIES

• Polarizability: 70.68 Å^3
• Polar Surface Area: 113.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• Acid pKa: 3.6543949
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 4.906388
• LogD (pH = 7.4): 3.3289955
• Log P: 5.216534
• Molar Refractivity: 192.4321 cm^3