[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C52H89NO7S — CID 169317432

IUPAC[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCN(CCOS(C)(=O)=O)C1CCCCC1)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C52H89NO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35-42-51(54)58-47-49(39-37-38-44-53(45-46-60-61(3,56)57)50-40-33-32-34-41-50)48-59-52(55)43-36-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,49-50H,4-5,10-11,16-17,22-48H2,1-3H3/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-
InChIKeyPWUUVJBQJZRQQC-DOPDDKBTSA-N
MW872.35 g/mol
LogP13.65
Rot. Bonds40

About [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 169317432) has the molecular formula C52H89NO7S and a molecular weight of 872.35 g/mol. Its IUPAC name is [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID169317432
Molecular FormulaC52H89NO7S
Molecular Weight872.35 g/mol
Exact Mass871.64
IUPAC Name[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCN(CCOS(C)(=O)=O)C1CCCCC1)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChIInChI=1S/C52H89NO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35-42-51(54)58-47-49(39-37-38-44-53(45-46-60-61(3,56)57)50-40-33-32-34-41-50)48-59-52(55)43-36-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,49-50H,4-5,10-11,16-17,22-48H2,1-3H3/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-
InChIKeyPWUUVJBQJZRQQC-DOPDDKBTSA-N
XLogP13.65
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.35
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate with MolForge

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Related Compounds

[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]hexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 169317572
[6-[cyclohexyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 169317444
[6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 169317480
[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl] 6-[2-[cyclohexyl-[6-[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enoxy]-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317376
[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857855
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 169317564
2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317424
[6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 171770888
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-(4-methylsulfonyloxybutyl)amino]octanoate
CID 135358355
[2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate
CID 177227006
[6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367621

Frequently Asked Questions

What is the IUPAC name of [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 169317432) is [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(CCCCN(CCOS(C)(=O)=O)C1CCCCC1)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC.
What is the InChIKey of [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is PWUUVJBQJZRQQC-DOPDDKBTSA-N. The full InChI is InChI=1S/C52H89NO7S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35-42-51(54)58-47-49(39-37-38-44-53(45-46-60-61(3,56)57)50-40-33-32-34-41-50)48-59-52(55)43-36-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,49-50H,4-5,10-11,16-17,22-48H2,1-3H3/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-.
What are the key properties of [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
[6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 872.35 g/mol, XLogP of 13.65, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[cyclohexyl(2-methylsulfonyloxyethyl)amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 169317432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).