[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate

C76H139NO7 — CID 173442555

IUPAC[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C76H139NO7/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-72(78)77-76(69-82-73(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,70-83-74(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)71-84-75(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40H,5-32,41-71H2,1-4H3,(H,77,78)
InChIKeyJJFWEJCYUBIKLY-UHFFFAOYSA-N
MW1178.95 g/mol
LogP23.62
Rot. Bonds67

About [2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate

[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate (PubChem CID 173442555) has the molecular formula C76H139NO7 and a molecular weight of 1178.95 g/mol. Its IUPAC name is [2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate.

Molecular Properties

Compound Name[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate
PubChem CID173442555
Molecular FormulaC76H139NO7
Molecular Weight1178.95 g/mol
Exact Mass1178.06
IUPAC Name[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NC(COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C76H139NO7/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-72(78)77-76(69-82-73(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,70-83-74(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)71-84-75(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40H,5-32,41-71H2,1-4H3,(H,77,78)
InChIKeyJJFWEJCYUBIKLY-UHFFFAOYSA-N
XLogP23.62
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds67
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001178.95
LogP ≤ 523.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate 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

[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate
CID 25270103
4-[[1,3-di(tetradecanoyloxy)-2-(tetradecanoyloxymethyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 134205292
[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 168869324
2-methyl-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propanoic acid
CID 54198409
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
[3-octanoyloxy-2-(octanoyloxymethyl)-2-(pent-4-ynoylamino)propyl] octanoate
CID 102336416
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25269776
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(hexadecanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25270442
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
(Z)-N-[1,7-diamino-4-(3-aminopropyl)heptan-4-yl]octadec-8-enamide;trihydrochloride
CID 24905450

Frequently Asked Questions

What is the IUPAC name of [2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate?
The IUPAC name of [2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate (CID 173442555) is [2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate.
What is the SMILES notation for [2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate?
The canonical SMILES for [2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)NC(COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate?
The InChIKey is JJFWEJCYUBIKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H139NO7/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-72(78)77-76(69-82-73(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,70-83-74(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)71-84-75(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40H,5-32,41-71H2,1-4H3,(H,77,78).
What are the key properties of [2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate?
[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate has a molecular weight of 1178.95 g/mol, XLogP of 23.62, 67 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate is sourced from PubChem (CID 173442555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).