[1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate

C41H70N4O8 — CID 10605096

IUPAC[1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate
SMILESCC(=O)NCC(CN(CC/C=C\CCCCCC/C=C\CCCCCCC/C=C\CCN(CC(CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O
InChIInChI=1S/C41H70N4O8/c1-34(46)42-30-40(52-38(5)50)32-44(36(3)48)28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-45(37(4)49)33-41(53-39(6)51)31-43-35(2)47/h7-8,22-25,40-41H,9-21,26-33H2,1-6H3,(H,42,46)(H,43,47)/b8-7-,24-22-,25-23-
InChIKeyIHIVMCLHFMVMFQ-BUHQFVECSA-N
MW747.03 g/mol
LogP6.34
Rot. Bonds31

About [1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate

[1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate (PubChem CID 10605096) has the molecular formula C41H70N4O8 and a molecular weight of 747.03 g/mol. Its IUPAC name is [1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate
PubChem CID10605096
Molecular FormulaC41H70N4O8
Molecular Weight747.03 g/mol
Exact Mass746.52
IUPAC Name[1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate
SMILESCC(=O)NCC(CN(CC/C=C\CCCCCC/C=C\CCCCCCC/C=C\CCN(CC(CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O
InChIInChI=1S/C41H70N4O8/c1-34(46)42-30-40(52-38(5)50)32-44(36(3)48)28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-45(37(4)49)33-41(53-39(6)51)31-43-35(2)47/h7-8,22-25,40-41H,9-21,26-33H2,1-6H3,(H,42,46)(H,43,47)/b8-7-,24-22-,25-23-
InChIKeyIHIVMCLHFMVMFQ-BUHQFVECSA-N
XLogP6.34
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.03
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate with MolForge

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Related Compounds

[(2S)-1-acetamido-3-[[(3Z,19Z)-22-[[(2R)-3-acetamido-2-acetyloxypropyl]-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate
CID 163050588
[(2R)-1-acetamido-3-[[(3Z,6Z,18Z,21Z)-24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosa-3,6,18,21-tetraenyl]-acetylamino]propan-2-yl] acetate
CID 163190652
2-[acetyl-[2-[[(E)-octadec-9-enyl]amino]ethyl]amino]ethyl acetate
CID 6366360
2-(N-(2-((Z)-Octadec-9-enylamino)ethyl)acetamido)ethyl acetate
CID 20836296
2-[Acetyl-[2-(octadec-9-enylamino)ethyl]amino]ethyl acetate
CID 3023253
[1-acetamido-3-[[(3Z,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,19-dienyl]-acetylamino]propan-2-yl] acetate
CID 10556924
[1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate
CID 10580981
[1-acetamido-3-[[(3Z,6Z,18Z,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,6,18,21-tetraenyl]-acetylamino]propan-2-yl] acetate
CID 10676586
[1-acetamido-3-[[(3Z,12E,19Z)-22-[(3-acetamido-2-acetyloxypropyl)-acetylamino]docosa-3,12,19-trienyl]-acetylamino]propan-2-yl] acetate
CID 10700142
[(Z,2S,3R)-2-acetamidotetradec-5-en-3-yl] acetate
CID 11023348
[(E,2R,3R)-2-acetamidotetradec-5-en-3-yl] acetate
CID 21774309
[(E)-1-acetamidotridec-4-en-2-yl] acetate
CID 21774311

Frequently Asked Questions

What is the IUPAC name of [1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate?
The IUPAC name of [1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate (CID 10605096) is [1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate.
What is the SMILES notation for [1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate?
The canonical SMILES for [1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate is CC(=O)NCC(CN(CC/C=C\CCCCCC/C=C\CCCCCCC/C=C\CCN(CC(CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O.
What is the InChIKey of [1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate?
The InChIKey is IHIVMCLHFMVMFQ-BUHQFVECSA-N. The full InChI is InChI=1S/C41H70N4O8/c1-34(46)42-30-40(52-38(5)50)32-44(36(3)48)28-26-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-27-29-45(37(4)49)33-41(53-39(6)51)31-43-35(2)47/h7-8,22-25,40-41H,9-21,26-33H2,1-6H3,(H,42,46)(H,43,47)/b8-7-,24-22-,25-23-.
What are the key properties of [1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate?
[1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate has a molecular weight of 747.03 g/mol, XLogP of 6.34, 31 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetamido-3-[[(3Z,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate is sourced from PubChem (CID 10605096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).