[7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate

C54H98N2O7S — CID 170187356

IUPAC[7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCC(O)C(CCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CNCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C54H98N2O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-40-53(58)62-46-36-31-32-39-52(57)51(50-55-42-43-56-44-48-64(60,61)49-45-56)38-35-37-47-63-54(59)41-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,51-52,55,57H,3-10,15-16,21-50H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyJXWUZAAEJMXHAI-MAZCIEHSSA-N
MW919.45 g/mol
LogP12.73
Rot. Bonds45

About [7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate

[7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 170187356) has the molecular formula C54H98N2O7S and a molecular weight of 919.45 g/mol. Its IUPAC name is [7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID170187356
Molecular FormulaC54H98N2O7S
Molecular Weight919.45 g/mol
Exact Mass918.71
IUPAC Name[7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCC(O)C(CCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CNCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C54H98N2O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-40-53(58)62-46-36-31-32-39-52(57)51(50-55-42-43-56-44-48-64(60,61)49-45-56)38-35-37-47-63-54(59)41-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,51-52,55,57H,3-10,15-16,21-50H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
InChIKeyJXWUZAAEJMXHAI-MAZCIEHSSA-N
XLogP12.73
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.45
LogP ≤ 512.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-[[3-(dimethylamino)propylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170187346
[7-[[3-(dibutylamino)propylamino]methyl]-11-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-6-hydroxyundecyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 170187415
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl octadec-9-enoate
CID 76740441
[21-(1,3-dihydroxypentacosan-2-ylamino)-21-oxohenicosyl] (13Z,16Z)-docosa-13,16-dienoate
CID 138182294
[(12Z,15Z)-26-(1,3-dihydroxydocosan-2-ylamino)-26-oxohexacosa-12,15-dienyl] (9Z,12Z)-nonadeca-9,12-dienoate
CID 138219455
[(Z)-21-(1,3-dihydroxynonadecan-2-ylamino)-21-oxohenicos-12-enyl] (13Z,16Z)-docosa-13,16-dienoate
CID 138229518
[(14Z,17Z)-38-(1,3-dihydroxypentacosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-heptadec-9-enoate
CID 138275537
[(18Z,21Z)-42-(1,3-dihydroxytetracosan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] pentadecanoate
CID 138130737
[34-(1,3-dihydroxydocosan-2-ylamino)-34-oxotetratriacontyl] (11Z,14Z)-henicosa-11,14-dienoate
CID 138219761
[(12Z,15Z)-34-(1,3-dihydroxynonadecan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (Z)-pentadec-9-enoate
CID 138261937
[(18Z,21Z)-42-(1,3-dihydroxypentadecan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (11Z,14Z)-icosa-11,14-dienoate
CID 138284804
[(12Z,15Z)-30-(1,3-dihydroxyhexadecan-2-ylamino)-30-oxotriaconta-12,15-dienyl] (11Z,14Z)-icosa-11,14-dienoate
CID 138303055

Frequently Asked Questions

What is the IUPAC name of [7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 170187356) is [7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCC(O)C(CCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CNCCN1CCS(=O)(=O)CC1.
What is the InChIKey of [7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is JXWUZAAEJMXHAI-MAZCIEHSSA-N. The full InChI is InChI=1S/C54H98N2O7S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-40-53(58)62-46-36-31-32-39-52(57)51(50-55-42-43-56-44-48-64(60,61)49-45-56)38-35-37-47-63-54(59)41-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,51-52,55,57H,3-10,15-16,21-50H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.
What are the key properties of [7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate?
[7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 919.45 g/mol, XLogP of 12.73, 45 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]methyl]-6-hydroxy-11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyundecyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 170187356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).