[17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate

C56H107NO5 — CID 138282223

IUPAC[17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H107NO5/c1-3-5-7-9-11-13-15-17-19-20-21-24-28-32-36-40-44-48-54(59)53(52-58)57-55(60)49-45-41-37-33-29-25-22-23-27-31-35-39-43-47-51-62-56(61)50-46-42-38-34-30-26-18-16-14-12-10-8-6-4-2/h10,12,16,18,53-54,58-59H,3-9,11,13-15,17,19-52H2,1-2H3,(H,57,60)/b12-10-,18-16-
InChIKeyVPTCJWFPBGCPDL-XOMYGGGSSA-N
MW874.47 g/mol
LogP16.68
Rot. Bonds51

About [17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate

[17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138282223) has the molecular formula C56H107NO5 and a molecular weight of 874.47 g/mol. Its IUPAC name is [17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

Compound Name[17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate
PubChem CID138282223
Molecular FormulaC56H107NO5
Molecular Weight874.47 g/mol
Exact Mass873.81
IUPAC Name[17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H107NO5/c1-3-5-7-9-11-13-15-17-19-20-21-24-28-32-36-40-44-48-54(59)53(52-58)57-55(60)49-45-41-37-33-29-25-22-23-27-31-35-39-43-47-51-62-56(61)50-46-42-38-34-30-26-18-16-14-12-10-8-6-4-2/h10,12,16,18,53-54,58-59H,3-9,11,13-15,17,19-52H2,1-2H3,(H,57,60)/b12-10-,18-16-
InChIKeyVPTCJWFPBGCPDL-XOMYGGGSSA-N
XLogP16.68
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds51
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.47
LogP ≤ 516.68
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'}

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Related Compounds

[(Z)-32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138133132
[(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate
CID 138124965
[(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138147162
[(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate
CID 138201618
[(Z)-28-(1,3-dihydroxypentacosan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138186214
[(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138200720
[(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138313297
[(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138120690
[(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138228228
[(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138233982
[(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138259546
[(Z)-33-(1,3-dihydroxyicosan-2-ylamino)-33-oxotritriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138280221

Frequently Asked Questions

What is the IUPAC name of [17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate?
The IUPAC name of [17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138282223) is [17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate.
What is the SMILES notation for [17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate?
The canonical SMILES for [17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate?
The InChIKey is VPTCJWFPBGCPDL-XOMYGGGSSA-N. The full InChI is InChI=1S/C56H107NO5/c1-3-5-7-9-11-13-15-17-19-20-21-24-28-32-36-40-44-48-54(59)53(52-58)57-55(60)49-45-41-37-33-29-25-22-23-27-31-35-39-43-47-51-62-56(61)50-46-42-38-34-30-26-18-16-14-12-10-8-6-4-2/h10,12,16,18,53-54,58-59H,3-9,11,13-15,17,19-52H2,1-2H3,(H,57,60)/b12-10-,18-16-.
What are the key properties of [17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate?
[17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 874.47 g/mol, XLogP of 16.68, 51 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138282223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).