(19S,20S)-20-(2-carboxyethyl)-2-(carboxymethyl)-14-ethenyl-9-ethyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6(24),7,9,11(23),12,14,16(22),17-undecaene-4-carboxylic acid

• ChemBase ID: 126539
• Molecular Formular: C34H34N4O6
• Molecular Mass: 594.65696
• Monoisotopic Mass: 594.24783483
• SMILES: O=C(O)CC[C@@H]1C2=N/C(=C\C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\2/CC(=O)O)/C(=C5C)C(=O)O)/C(=C4C)CC)/C(=C3C)C=C)/[C@H]1C
• Canonical SMILES: C=CC1=C(C)C2=N/C/1=C\C1=N/C(=C\C3=N/C(=C(\C4=N/C(=C\2)/[C@@H](C)[C@@H]4CCC(=O)O)/CC(=O)O)/C(=C3C)C(=O)O)/C(=C1C)CC
• InChI: InChI=1S/C34H34N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-,33-22-/t17-,21-/m0/s1
• InChIKey: UGTRVJHIKNMHLL-HHGNVTQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (19S,20S)-20-(2-carboxyethyl)-2-(carboxymethyl)-14-ethenyl-9-ethyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(21),2,4,6(24),7,9,11(23),12,14,16(22),17-undecaene-4-carboxylic acid
• IUPAC Traditional name: (19S,20S)-20-(2-carboxyethyl)-2-(carboxymethyl)-14-ethenyl-9-ethyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(21),2,4,6(24),7,9,11(23),12,14,16(22),17-undecaene-4-carboxylic acid
• Synonyms: Natural green 3, E141; Chlorophyllin

Database IDs

• CAS Number: 11006-34-1
• PubChem SID: 162220871
• PubChem CID: 71308175; 5479494
• Chemspider ID: 4586363
• Unique Ingredient Identifier: 1D276TYV9O
• Wikipedia Title: Chlorophyllin

CALCULATED PROPERTIES

• Acid pKa: -4.993308
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -0.6158473
• LogD (pH = 7.4): -5.3630624
• Log P: 1.7721559
• Molar Refractivity: 172.1495 cm^3
• Polarizability: 62.242165 Å^3
• Polar Surface Area: 161.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false