[1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate

C42H72N4O8 — CID 10580981

IUPAC[1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate
SMILESCC(=O)NCC(CN(CC/C=C\CCCCC/C=C/CCCCCCCCC/C=C\CCN(CC(CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O
InChIInChI=1S/C42H72N4O8/c1-35(47)43-31-41(53-39(5)51)33-45(37(3)49)29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-46(38(4)50)34-42(54-40(6)52)32-44-36(2)48/h9,11,23-26,41-42H,7-8,10,12-22,27-34H2,1-6H3,(H,43,47)(H,44,48)/b11-9+,25-23-,26-24-
InChIKeyDVFXTKTXKANDJG-BYZGTWODSA-N
MW761.06 g/mol
LogP6.73
Rot. Bonds32

About [1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate

[1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate (PubChem CID 10580981) has the molecular formula C42H72N4O8 and a molecular weight of 761.06 g/mol. Its IUPAC name is [1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate
PubChem CID10580981
Molecular FormulaC42H72N4O8
Molecular Weight761.06 g/mol
Exact Mass760.54
IUPAC Name[1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate
SMILESCC(=O)NCC(CN(CC/C=C\CCCCC/C=C/CCCCCCCCC/C=C\CCN(CC(CNC(C)=O)OC(C)=O)C(C)=O)C(C)=O)OC(C)=O
InChIInChI=1S/C42H72N4O8/c1-35(47)43-31-41(53-39(5)51)33-45(37(3)49)29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-46(38(4)50)34-42(54-40(6)52)32-44-36(2)48/h9,11,23-26,41-42H,7-8,10,12-22,27-34H2,1-6H3,(H,43,47)(H,44,48)/b11-9+,25-23-,26-24-
InChIKeyDVFXTKTXKANDJG-BYZGTWODSA-N
XLogP6.73
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.06
LogP ≤ 56.73
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'}

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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,12Z,20Z)-23-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tricosa-3,12,20-trienyl]-acetylamino]propan-2-yl] acetate
CID 10605096
[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,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate?
The IUPAC name of [1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate (CID 10580981) is [1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate.
What is the SMILES notation for [1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate?
The canonical SMILES for [1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate is CC(=O)NCC(CN(CC/C=C\CCCCC/C=C/CCCCCCCCC/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,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate?
The InChIKey is DVFXTKTXKANDJG-BYZGTWODSA-N. The full InChI is InChI=1S/C42H72N4O8/c1-35(47)43-31-41(53-39(5)51)33-45(37(3)49)29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-46(38(4)50)34-42(54-40(6)52)32-44-36(2)48/h9,11,23-26,41-42H,7-8,10,12-22,27-34H2,1-6H3,(H,43,47)(H,44,48)/b11-9+,25-23-,26-24-.
What are the key properties of [1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate?
[1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate has a molecular weight of 761.06 g/mol, XLogP of 6.73, 32 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetamido-3-[[(3Z,14E,21Z)-24-[(3-acetamido-2-acetyloxypropyl)-acetylamino]tetracosa-3,14,21-trienyl]-acetylamino]propan-2-yl] acetate is sourced from PubChem (CID 10580981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).