[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate

C57H111NO5 — CID 164504599

IUPAC[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C57H111NO5/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-53(51-56(61)58-54(52-59)55(60)49-46-43-40-37-21-18-15-12-9-6-3)63-57(62)50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h25,27,53-55,59-60H,4-24,26,28-52H2,1-3H3,(H,58,61)/b27-25+
InChIKeyZOHKPAVQUBJUBO-IMVLJIQESA-N
MW890.52 g/mol
LogP17.30
Rot. Bonds52

About [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate

[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate (PubChem CID 164504599) has the molecular formula C57H111NO5 and a molecular weight of 890.52 g/mol. Its IUPAC name is [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate.

Molecular Properties

Compound Name[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate
PubChem CID164504599
Molecular FormulaC57H111NO5
Molecular Weight890.52 g/mol
Exact Mass889.85
IUPAC Name[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCC
InChIInChI=1S/C57H111NO5/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-53(51-56(61)58-54(52-59)55(60)49-46-43-40-37-21-18-15-12-9-6-3)63-57(62)50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h25,27,53-55,59-60H,4-24,26,28-52H2,1-3H3,(H,58,61)/b27-25+
InChIKeyZOHKPAVQUBJUBO-IMVLJIQESA-N
XLogP17.30
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds52
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.52
LogP ≤ 517.30
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

[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-oxododecan-3-yl] (Z)-tridec-9-enoate
CID 164503109
[1-(1,3-dihydroxynonadecan-2-ylamino)-1-oxooctadecan-3-yl] (Z)-tridec-9-enoate
CID 164501331
[(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-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate
CID 164502239
[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxohexadec-7-en-3-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 164501150
[(9E,11E,13E,15E)-1-(1,3-dihydroxyicosan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] heptadecanoate
CID 164502714
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate
CID 164502695

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate?
The IUPAC name of [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate (CID 164504599) is [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate.
What is the SMILES notation for [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate?
The canonical SMILES for [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate is CCCCCCCC/C=C/CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCC.
What is the InChIKey of [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate?
The InChIKey is ZOHKPAVQUBJUBO-IMVLJIQESA-N. The full InChI is InChI=1S/C57H111NO5/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-53(51-56(61)58-54(52-59)55(60)49-46-43-40-37-21-18-15-12-9-6-3)63-57(62)50-47-44-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h25,27,53-55,59-60H,4-24,26,28-52H2,1-3H3,(H,58,61)/b27-25+.
What are the key properties of [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate?
[1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate has a molecular weight of 890.52 g/mol, XLogP of 17.30, 52 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxodocosan-3-yl] (E)-icos-11-enoate is sourced from PubChem (CID 164504599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).