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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Chembl3137327

Molecular Formula

C₁₈₁H₂₈₆O₁₈

Molecular Weight

2750 g/mol

InChI Key

QIQSYARFOIKJJR-LUTWCBITSA-N

1 2D Structure

Omega-3-Carboxylic Acids

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid;(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoic acid;(9Z,12Z)-octadeca-9,12-dienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

2.1.2 InChI

InChI=1S/2C22H34O2.C22H32O2.C21H32O2.C20H32O2.C20H30O2.C18H32O2.2C18H30O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,22,23);3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-;4-3-,7-6-,10-9-,13-12-,16-15-;7-6-,10-9-;7-6-,10-9-,13-12-;4-3-,7-6-,10-9-

2.1.3 InChI Key

QIQSYARFOIKJJR-LUTWCBITSA-N

2.1.4 Canonical SMILES

CCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=CCC=CCC=CCCCCC(=O)O.CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)O.CCC=CCC=CCC=CCCCCCCCC(=O)O.CCC=CCC=CCC=CCC=CCCCCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O

2.1.5 Isomeric SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl3137327

2.3 Create Date

2014-07-29

3 Chemical and Physical Properties

Molecular Formula	C₁₈₁H₂₈₆O₁₈
Molecular Weight	2750 g/mol
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	125
Exact Mass	2749.14977710 g/mol
Monoisotopic Mass	2748.14642227 g/mol
Topological Polar Surface Area	336 Å²
Heavy Atom Count	199
Formal Charge	0
Complexity	3350
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	38
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	9