[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate

C53H97NO5 — CID 164502695

IUPAC[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate
SMILESCCCCC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H97NO5/c1-4-7-10-13-16-18-20-22-24-25-26-28-30-32-34-37-40-43-46-53(58)59-49(44-41-38-35-15-12-9-6-3)47-52(57)54-50(48-55)51(56)45-42-39-36-33-31-29-27-23-21-19-17-14-11-8-5-2/h16,18,20,22,24-26,28,49-51,55-56H,4-15,17,19,21,23,27,29-48H2,1-3H3,(H,54,57)/b18-16+,22-20+,25-24+,28-26+
InChIKeyZKQSJIOEDOKGFF-QHZHMJEJSA-N
MW828.36 g/mol
LogP15.06
Rot. Bonds45

About [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate

[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate (PubChem CID 164502695) has the molecular formula C53H97NO5 and a molecular weight of 828.36 g/mol. Its IUPAC name is [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate.

Molecular Properties

Compound Name[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate
PubChem CID164502695
Molecular FormulaC53H97NO5
Molecular Weight828.36 g/mol
Exact Mass827.74
IUPAC Name[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate
SMILESCCCCC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H97NO5/c1-4-7-10-13-16-18-20-22-24-25-26-28-30-32-34-37-40-43-46-53(58)59-49(44-41-38-35-15-12-9-6-3)47-52(57)54-50(48-55)51(56)45-42-39-36-33-31-29-27-23-21-19-17-14-11-8-5-2/h16,18,20,22,24-26,28,49-51,55-56H,4-15,17,19,21,23,27,29-48H2,1-3H3,(H,54,57)/b18-16+,22-20+,25-24+,28-26+
InChIKeyZKQSJIOEDOKGFF-QHZHMJEJSA-N
XLogP15.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.36
LogP ≤ 515.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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-oxopentadecan-3-yl] (9E,11E,13E,15E,17E)-henicosa-9,11,13,15,17-pentaenoate
CID 164504611
[(10E,12E)-1-(1,3-dihydroxyheptadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (11E,13E,15E)-octadeca-11,13,15-trienoate
CID 164506530
[(9E,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohenicosa-9,11,13-trien-3-yl] (7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoate
CID 164504276
[(9E,11E,13E,15E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxohenicosa-9,11,13,15-tetraen-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
CID 164504486
[(10E,12E)-1-(1,3-dihydroxypentadecan-2-ylamino)-1-oxooctadeca-10,12-dien-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
CID 164500314
[(9Z,11E,13E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxohexadeca-9,11,13-trien-3-yl] (9E,11E,13E)-henicosa-9,11,13-trienoate
CID 164506404
[(Z)-1-(1,3-dihydroxyoctadecan-2-ylamino)-1-oxotridec-9-en-3-yl] (10E,12E)-octadeca-10,12-dienoate
CID 164502239
[(E)-1-(1,3-dihydroxydocosan-2-ylamino)-1-oxoicos-11-en-3-yl] (9Z,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
CID 164507351
[(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxytetradecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] (Z)-hexadec-7-enoate
CID 164501878
[(7E,9Z,11Z,13E,15E)-1-(1,3-dihydroxyhexadecan-2-ylamino)-1-oxooctadeca-7,9,11,13,15-pentaen-3-yl] icosanoate
CID 164505994
[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 [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate?
The IUPAC name of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate (CID 164502695) is [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate.
What is the SMILES notation for [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate?
The canonical SMILES for [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate is CCCCC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate?
The InChIKey is ZKQSJIOEDOKGFF-QHZHMJEJSA-N. The full InChI is InChI=1S/C53H97NO5/c1-4-7-10-13-16-18-20-22-24-25-26-28-30-32-34-37-40-43-46-53(58)59-49(44-41-38-35-15-12-9-6-3)47-52(57)54-50(48-55)51(56)45-42-39-36-33-31-29-27-23-21-19-17-14-11-8-5-2/h16,18,20,22,24-26,28,49-51,55-56H,4-15,17,19,21,23,27,29-48H2,1-3H3,(H,54,57)/b18-16+,22-20+,25-24+,28-26+.
What are the key properties of [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate?
[1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate has a molecular weight of 828.36 g/mol, XLogP of 15.06, 45 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dihydroxyicosan-2-ylamino)-1-oxododecan-3-yl] (9E,11E,13E,15E)-henicosa-9,11,13,15-tetraenoate is sourced from PubChem (CID 164502695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).