[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

C60H105NO7S — CID 157043267

IUPAC[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
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)NCCSO
InChIInChI=1S/C60H105NO7S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(62)66-54-60(61-52-53-69-65,55-67-58(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)56-68-59(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30,61,65H,4-15,22-24,31-56H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
InChIKeyISMLKSJKFNSCOH-BBWANDEASA-N
MW984.57 g/mol
LogP17.59
Rot. Bonds52

About [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

[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 (PubChem CID 157043267) has the molecular formula C60H105NO7S and a molecular weight of 984.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID157043267
Molecular FormulaC60H105NO7S
Molecular Weight984.57 g/mol
Exact Mass983.76
IUPAC Name[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
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)NCCSO
InChIInChI=1S/C60H105NO7S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(62)66-54-60(61-52-53-69-65,55-67-58(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)56-68-59(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30,61,65H,4-15,22-24,31-56H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
InChIKeyISMLKSJKFNSCOH-BBWANDEASA-N
XLogP17.59
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds52
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.57
LogP ≤ 517.59
H-Bond Donors ≤ 52
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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [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 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

[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
[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-hydroxysulfanylethylamino)-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-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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 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)NCCSO.
What is the InChIKey of [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?
The InChIKey is ISMLKSJKFNSCOH-BBWANDEASA-N. The full InChI is InChI=1S/C60H105NO7S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(62)66-54-60(61-52-53-69-65,55-67-58(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)56-68-59(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30,61,65H,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-hydroxysulfanylethylamino)-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-hydroxysulfanylethylamino)-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 984.57 g/mol, XLogP of 17.59, 52 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 157043267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).