methyl (5R,8S,9S,11Z,15Z,20Z)-19-ethyl-14-formyl-9,13,18,25-tetramethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaene-5-carboxylate

• ChemBase ID: 126538
• Molecular Formular: C54H70MgN4O6
• Molecular Mass: 895.4618
• Monoisotopic Mass: 894.51457768
• SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC/C(=C/COC(=O)CC[C@H]1[C@H](C)C2=NC1=C1c3n4[Mg]n5c(=C2)c(c(c5=CC2=NC(=Cc4c(C)c3C(=O)[C@@H]1C(=O)OC)C(=C2C)CC)C=O)C)/C
• Canonical SMILES: COC(=O)[C@@H]1C2=C3N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)C=c3n4[Mg]n5c2c(C1=O)c(c5C=C1N=C(C=c4c(c3C)C=O)C(=C1CC)C)C
• InChI: InChI=1S/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3;/h24,26-32,35,39,50H,12-23,25H2,1-11H3,(H-,55,56,57,58,59,61);/q-1;+2/p-1/b33-24+;/t31-,32-,35+,39+,50-;/m1./s1
• InChIKey: QXWRYZIMSXOOPY-SKHCYZARSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (5R,8S,9S,11Z,15Z,20Z)-19-ethyl-14-formyl-9,13,18,25-tetramethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^3,^2^2.1^7,^1^0.1^1^7,^2^0.0^2,^6.0^1^5,^2^4]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaene-5-carboxylate
• IUPAC Traditional name: methyl (5R,8S,9S,11Z,15Z,20Z)-19-ethyl-14-formyl-9,13,18,25-tetramethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^3,^2^2.1^7,^1^0.1^1^7,^2^0.0^2,^6.0^1^5,^2^4]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaene-5-carboxylate
• Synonyms: Chlorophyll d

Database IDs

• CAS Number: 519-63-1
• PubChem SID: 162220870
• PubChem CID: 16070025; 6449882
• CHEBI ID: 38199
• Chemspider ID: 16736116
• Wikipedia Title: Chlorophyll_d

CALCULATED PROPERTIES

• Acid pKa: 3.8869598
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 10.624392
• LogD (pH = 7.4): 10.322894
• Log P: 10.618815
• Molar Refractivity: 258.3292 cm^3
• Polarizability: 104.01258 Å^3
• Polar Surface Area: 122.38 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false