(17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide

C68H113NO3 — CID 164505653

IUPAC(17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC
InChIInChI=1S/C68H113NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-68(72)69-66(65-70)67(71)63-61-59-57-55-53-51-49-47-45-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26-27,29-30,32-33,35-36,38-39,45,47,53,55,61,63,66-67,70-71H,3-4,6,8-10,12,14-16,18,20-22,25,28,31,34,37,40-44,46,48-52,54,56-60,62,64-65H2,1-2H3,(H,69,72)/b7-5-,13-11-,19-17-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,47-45+,55-53+,63-61+
InChIKeyZQKQLRJBCFSJDF-PIKVSXILSA-N
MW992.66 g/mol
LogP20.36
Rot. Bonds53

About (17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide

(17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide (PubChem CID 164505653) has the molecular formula C68H113NO3 and a molecular weight of 992.66 g/mol. Its IUPAC name is (17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide.

Molecular Properties

Compound Name(17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide
PubChem CID164505653
Molecular FormulaC68H113NO3
Molecular Weight992.66 g/mol
Exact Mass991.87
IUPAC Name(17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC
InChIInChI=1S/C68H113NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-68(72)69-66(65-70)67(71)63-61-59-57-55-53-51-49-47-45-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26-27,29-30,32-33,35-36,38-39,45,47,53,55,61,63,66-67,70-71H,3-4,6,8-10,12,14-16,18,20-22,25,28,31,34,37,40-44,46,48-52,54,56-60,62,64-65H2,1-2H3,(H,69,72)/b7-5-,13-11-,19-17-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,47-45+,55-53+,63-61+
InChIKeyZQKQLRJBCFSJDF-PIKVSXILSA-N
XLogP20.36
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds53
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.66
LogP ≤ 520.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide with MolForge

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Related Compounds

(16Z,19Z,22Z,25Z,28Z,31Z)-N-[(4E,8E,12E)-1,3-dihydroxytricosa-4,8,12-trien-2-yl]tetratriaconta-16,19,22,25,28,31-hexaenamide
CID 164502358
(27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyheptatriaconta-4,8-dien-2-yl]dotetraconta-27,30,33,36,39-pentaenamide
CID 164502333
(16Z,19Z,22Z,25Z)-N-[(4E,8E,12E)-1,3-dihydroxyhentriaconta-4,8,12-trien-2-yl]octacosa-16,19,22,25-tetraenamide
CID 164502155
(18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxynonacosa-4,8,12-trien-2-yl]tetracosa-18,21-dienamide
CID 138186432
(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z)-N-[(4E,8E)-1,3-dihydroxytetradeca-4,8-dien-2-yl]octatriaconta-14,17,20,23,26,29,32,35-octaenamide
CID 164501204
(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhenicosa-4,8-dien-2-yl]dotetraconta-12,15,18,21,24,27,30,33,36,39-decaenamide
CID 164501386
(6Z,9Z,12Z,15Z,18Z,21Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetracosa-6,9,12,15,18,21-hexaenamide
CID 164500380
(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-N-[(4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]dotetraconta-18,21,24,27,30,33,36,39-octaenamide
CID 164509673
(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-N-[(4E,8E,12E)-1,3-dihydroxydocosa-4,8,12-trien-2-yl]tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenamide
CID 164509871
(18Z,21Z,24Z,27Z,30Z,33Z)-N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]hexatriaconta-18,21,24,27,30,33-hexaenamide
CID 164506357
(7Z,10Z,13Z,16Z,19Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]docosa-7,10,13,16,19-pentaenamide
CID 164503239
(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetratriaconta-10,13,16,19,22,25,28,31-octaenamide
CID 164502093

Frequently Asked Questions

What is the IUPAC name of (17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide?
The IUPAC name of (17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide (CID 164505653) is (17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide.
What is the SMILES notation for (17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide?
The canonical SMILES for (17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCC.
What is the InChIKey of (17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide?
The InChIKey is ZQKQLRJBCFSJDF-PIKVSXILSA-N. The full InChI is InChI=1S/C68H113NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-68(72)69-66(65-70)67(71)63-61-59-57-55-53-51-49-47-45-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26-27,29-30,32-33,35-36,38-39,45,47,53,55,61,63,66-67,70-71H,3-4,6,8-10,12,14-16,18,20-22,25,28,31,34,37,40-44,46,48-52,54,56-60,62,64-65H2,1-2H3,(H,69,72)/b7-5-,13-11-,19-17-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,47-45+,55-53+,63-61+.
What are the key properties of (17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide?
(17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide has a molecular weight of 992.66 g/mol, XLogP of 20.36, 53 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-N-[(4E,8E,12E)-1,3-dihydroxytetracosa-4,8,12-trien-2-yl]tetratetraconta-17,20,23,26,29,32,35,38,41-nonaenamide is sourced from PubChem (CID 164505653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).