(5S,12S,13S,22S,23S)-17-acetyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25$l^{5},26$l^{5},27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),14,16,18,20,24-nonaene-25,26-bis(ylium)

• ChemBase ID: 1623
• Molecular Formular: C55H74MgN4O6++
• Molecular Mass: 911.50426
• Monoisotopic Mass: 910.54587781
• SMILES: CC[C@H]1[C@H](C)C2=Cc3c(C(=O)C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@@H](C(=O)OC)C6=c31
• Canonical SMILES: COC(=O)[C@H]1C2=c3c(C1=O)c(c1=CC4=[N+]5[Mg]6(n31)[N+]1=C2[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H](C1=Cc1n6c(C=C5[C@H]([C@@H]4CC)C)c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+4/p-1/b33-25+;/t31-,32-,34+,35+,39+,40+,51+;/m1./s1
• InChIKey: ZSERVQBSOBTXFV-DHHJBRQQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,12S,13S,22S,23S)-17-acetyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25$l^{5},26$l^{5},27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),14,16,18,20,24-nonaene-25,26-bis(ylium)
• IUPAC Traditional name: (5S,12S,13S,22S,23S)-17-acetyl-12-ethyl-5-(methoxycarbonyl)-8,13,18,22-tetramethyl-6-oxo-23-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-2,25$l^{5},26$l^{5},27-tetraaza-1-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-3,7,9,11(26),14,16,18,20,24-nonaene-25,26-bis(ylium)
• Synonyms: Bacteriochlorophyll A

Database IDs

• CAS Number: 17499-98-8
• PubChem SID: 160965080; 46508595
• PubChem CID: 46936238

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1857123
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8211203
• LogD (pH = 7.4): 3.832304
• Log P: 2.7790515
• Molar Refractivity: 266.3638 cm^3
• Polarizability: 104.49764 Å^3
• Polar Surface Area: 104.36 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.45
• LOG S: -7.54
• Solubility (Water): 2.84e-05 g/l

DETAILS

DrugBank - DB01853

• Drug Groups: experimental
• Description: A specific bacteriochlorophyll that is similar in structure to CHLOROPHYLL A. [PubChem]