[(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate

C55H95NO5 — CID 164510602

IUPAC[(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC(CCCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCC
InChIInChI=1S/C55H95NO5/c1-4-7-10-13-16-19-21-23-25-27-28-30-32-35-37-40-43-46-51(49-54(59)56-52(50-57)53(58)47-44-41-38-34-18-15-12-9-6-3)61-55(60)48-45-42-39-36-33-31-29-26-24-22-20-17-14-11-8-5-2/h8,11,16-17,19-20,23-26,31,33,39,42,51-53,57-58H,4-7,9-10,12-15,18,21-22,27-30,32,34-38,40-41,43-50H2,1-3H3,(H,56,59)/b11-8+,19-16-,20-17+,25-23-,26-24+,33-31+,42-39+
InChIKeyZZYVABSZQSPQOC-WZBIVBAWSA-N
MW850.37 g/mol
LogP15.17
Rot. Bonds44

About [(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate

[(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate (PubChem CID 164510602) has the molecular formula C55H95NO5 and a molecular weight of 850.37 g/mol. Its IUPAC name is [(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate.

Molecular Properties

Compound Name[(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate
PubChem CID164510602
Molecular FormulaC55H95NO5
Molecular Weight850.37 g/mol
Exact Mass849.72
IUPAC Name[(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate
SMILESCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC(CCCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCC
InChIInChI=1S/C55H95NO5/c1-4-7-10-13-16-19-21-23-25-27-28-30-32-35-37-40-43-46-51(49-54(59)56-52(50-57)53(58)47-44-41-38-34-18-15-12-9-6-3)61-55(60)48-45-42-39-36-33-31-29-26-24-22-20-17-14-11-8-5-2/h8,11,16-17,19-20,23-26,31,33,39,42,51-53,57-58H,4-7,9-10,12-15,18,21-22,27-30,32,34-38,40-41,43-50H2,1-3H3,(H,56,59)/b11-8+,19-16-,20-17+,25-23-,26-24+,33-31+,42-39+
InChIKeyZZYVABSZQSPQOC-WZBIVBAWSA-N
XLogP15.17
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.37
LogP ≤ 515.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate with MolForge

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Related Compounds

[(10E,13E,16E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (E)-henicos-9-enoate
CID 164507712
[1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxoheptadecan-3-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 164507779
[(E)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxodocos-13-en-3-yl] (11Z,14Z)-icosa-11,14-dienoate
CID 164509430
[(10Z,13Z,16Z)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxodocosa-10,13,16-trien-3-yl] tetradecanoate
CID 164507573
[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (13Z,16Z)-docosa-13,16-dienoate
CID 164510323
[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 164501150
[(10E,13E,16E)-1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxononadeca-10,13,16-trien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate
CID 164507558
[(7Z,10Z,13Z,16Z,19Z)-1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxodocosa-7,10,13,16,19-pentaen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
CID 164501464
[1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxododecan-3-yl] (E)-docos-13-enoate
CID 164509024
[1-(1,3-dihydroxyhenicosan-2-ylamino)-1-oxododecan-3-yl] (Z)-heptadec-7-enoate
CID 164503097
[(E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxoicos-11-en-3-yl] nonadecanoate
CID 164505477
[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate
CID 164504599

Frequently Asked Questions

What is the IUPAC name of [(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate?
The IUPAC name of [(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate (CID 164510602) is [(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate.
What is the SMILES notation for [(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate?
The canonical SMILES for [(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC(CCCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCC.
What is the InChIKey of [(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate?
The InChIKey is ZZYVABSZQSPQOC-WZBIVBAWSA-N. The full InChI is InChI=1S/C55H95NO5/c1-4-7-10-13-16-19-21-23-25-27-28-30-32-35-37-40-43-46-51(49-54(59)56-52(50-57)53(58)47-44-41-38-34-18-15-12-9-6-3)61-55(60)48-45-42-39-36-33-31-29-26-24-22-20-17-14-11-8-5-2/h8,11,16-17,19-20,23-26,31,33,39,42,51-53,57-58H,4-7,9-10,12-15,18,21-22,27-30,32,34-38,40-41,43-50H2,1-3H3,(H,56,59)/b11-8+,19-16-,20-17+,25-23-,26-24+,33-31+,42-39+.
What are the key properties of [(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate?
[(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate has a molecular weight of 850.37 g/mol, XLogP of 15.17, 44 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(13Z,16Z)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxodocosa-13,16-dien-3-yl] (4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 164510602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).