(2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate

C36H66N2O7 — CID 15625337

IUPAC(2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate
SMILESCC(=O)NC(C)C(CCCCCCCCCCCCCCC(=O)CCCCCCCC(OC(C)=O)C(C)NC(C)=O)OC(C)=O
InChIInChI=1S/C36H66N2O7/c1-28(37-30(3)39)35(44-32(5)41)26-22-18-14-12-10-8-7-9-11-13-16-20-24-34(43)25-21-17-15-19-23-27-36(45-33(6)42)29(2)38-31(4)40/h28-29,35-36H,7-27H2,1-6H3,(H,37,39)(H,38,40)
InChIKeyMNBLIGIQPDVQBC-UHFFFAOYSA-N
MW638.93 g/mol
LogP7.66
Rot. Bonds29

About (2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate

(2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate (PubChem CID 15625337) has the molecular formula C36H66N2O7 and a molecular weight of 638.93 g/mol. Its IUPAC name is (2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate.

Molecular Properties

Compound Name(2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate
PubChem CID15625337
Molecular FormulaC36H66N2O7
Molecular Weight638.93 g/mol
Exact Mass638.49
IUPAC Name(2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate
SMILESCC(=O)NC(C)C(CCCCCCCCCCCCCCC(=O)CCCCCCCC(OC(C)=O)C(C)NC(C)=O)OC(C)=O
InChIInChI=1S/C36H66N2O7/c1-28(37-30(3)39)35(44-32(5)41)26-22-18-14-12-10-8-7-9-11-13-16-20-24-34(43)25-21-17-15-19-23-27-36(45-33(6)42)29(2)38-31(4)40/h28-29,35-36H,7-27H2,1-6H3,(H,37,39)(H,38,40)
InChIKeyMNBLIGIQPDVQBC-UHFFFAOYSA-N
XLogP7.66
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.93
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate
CID 24762585
[(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate
CID 10807027
2-acetamidohexadeca-11,15-dien-3-yl acetate
CID 85194795
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate
CID 24763407
(2-acetamido-1-hydroxyoctadecan-3-yl) acetate
CID 74051984
8-oxoundecan-2-yl acetate
CID 57435735
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
2,16-dimethylheptadecan-6-one
CID 158111781
14-methylpentadecane-2,8-dione
CID 159096890
(10-acetyloxy-18-oxononadecan-9-yl) acetate;2-oxononadecan-10-yl acetate;18-oxononadecan-9-yl acetate
CID 157298820
[(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate
CID 10928450
7-acetyloxyoctanoic acid
CID 14119881

Frequently Asked Questions

What is the IUPAC name of (2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate?
The IUPAC name of (2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate (CID 15625337) is (2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate.
What is the SMILES notation for (2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate?
The canonical SMILES for (2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate is CC(=O)NC(C)C(CCCCCCCCCCCCCCC(=O)CCCCCCCC(OC(C)=O)C(C)NC(C)=O)OC(C)=O.
What is the InChIKey of (2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate?
The InChIKey is MNBLIGIQPDVQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66N2O7/c1-28(37-30(3)39)35(44-32(5)41)26-22-18-14-12-10-8-7-9-11-13-16-20-24-34(43)25-21-17-15-19-23-27-36(45-33(6)42)29(2)38-31(4)40/h28-29,35-36H,7-27H2,1-6H3,(H,37,39)(H,38,40).
What are the key properties of (2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate?
(2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate has a molecular weight of 638.93 g/mol, XLogP of 7.66, 29 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate is sourced from PubChem (CID 15625337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).