(5S,22S,23S)-17-ethenyl-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),12,14,16,18,20,24-decaene-25,26-bis(ylium)

• ChemBase ID: 1893
• Molecular Formular: C55H72MgN4O5++
• Molecular Mass: 893.48898
• Monoisotopic Mass: 892.53531312
• SMILES: CCC1=C(C)C2=Cc3c(C=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=C5C(=C4CC)C)c(c1C)C=C)C)C
• InChI: InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+4/p-1/b34-26+;/t32-,33-,37+,41+,51+;/m1./s1
• InChIKey: VIQFHHZSLDFWDU-DVXFRRMCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,22S,23S)-17-ethenyl-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),12,14,16,18,20,24-decaene-25,26-bis(ylium)
• IUPAC Traditional name: (5S,22S,23S)-17-ethenyl-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),12,14,16,18,20,24-decaene-25,26-bis(ylium)
• Synonyms: Chlorophyll A

Database IDs

• CAS Number: 479-61-8
• PubChem SID: 46506616; 160965348
• PubChem CID: 46936306

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.193796
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.9921145
• LogD (pH = 7.4): 6.0035014
• Log P: 5.6502514
• Molar Refractivity: 266.1683 cm^3
• Polarizability: 105.45922 Å^3
• Polar Surface Area: 87.29 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.54
• LOG S: -7.52
• Solubility (Water): 2.94e-05 g/l

DETAILS

DrugBank - DB02133

Drug information: experimental