[2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate

C60H104ClNO8S — CID 157043268

IUPAC[2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)NCCS(=O)(=O)Cl
InChIInChI=1S/C60H104ClNO8S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(63)68-54-60(62-52-53-71(61,66)67,55-69-58(64)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)56-70-59(65)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30,62H,4-15,22-24,31-56H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
InChIKeyNVTRKLUAQDLBHE-BBWANDEASA-N
MW1035.01 g/mol
LogP16.95
Rot. Bonds52

About [2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 157043268) has the molecular formula C60H104ClNO8S and a molecular weight of 1035.01 g/mol. Its IUPAC name is [2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID157043268
Molecular FormulaC60H104ClNO8S
Molecular Weight1035.01 g/mol
Exact Mass1033.72
IUPAC Name[2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)NCCS(=O)(=O)Cl
InChIInChI=1S/C60H104ClNO8S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(63)68-54-60(62-52-53-71(61,66)67,55-69-58(64)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)56-70-59(65)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30,62H,4-15,22-24,31-56H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
InChIKeyNVTRKLUAQDLBHE-BBWANDEASA-N
XLogP16.95
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds52
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.01
LogP ≤ 516.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(2-hydroxysulfanylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 157043267
[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate
CID 173442555
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
[2-(hydroxymethyl)-2-(octadeca-9,12-dienoyloxymethyl)butyl] octadeca-9,12-dienoate
CID 54289533
propyl icosa-8,11,14-trienoate
CID 54202296
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 157043268) is [2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)NCCS(=O)(=O)Cl.
What is the InChIKey of [2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is NVTRKLUAQDLBHE-BBWANDEASA-N. The full InChI is InChI=1S/C60H104ClNO8S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(63)68-54-60(62-52-53-71(61,66)67,55-69-58(64)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)56-70-59(65)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30,62H,4-15,22-24,31-56H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-.
What are the key properties of [2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1035.01 g/mol, XLogP of 16.95, 52 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorosulfonylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 157043268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).