[(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate

C23H43NO5 — CID 24762585

IUPAC[(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate
SMILESCC(=O)N[C@H](C)[C@@H](CCCCCCCCCCCCCCOC(C)=O)OC(C)=O
InChIInChI=1S/C23H43NO5/c1-19(24-20(2)25)23(29-22(4)27)17-15-13-11-9-7-5-6-8-10-12-14-16-18-28-21(3)26/h19,23H,5-18H2,1-4H3,(H,24,25)/t19-,23-/m1/s1
InChIKeyANCIVTMBZLGHKS-AUSIDOKSSA-N
MW413.60 g/mol
LogP5.08
Rot. Bonds18

About [(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate

[(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate (PubChem CID 24762585) has the molecular formula C23H43NO5 and a molecular weight of 413.60 g/mol. Its IUPAC name is [(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate.

Molecular Properties

Compound Name[(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate
PubChem CID24762585
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC Name[(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate
SMILESCC(=O)N[C@H](C)[C@@H](CCCCCCCCCCCCCCOC(C)=O)OC(C)=O
InChIInChI=1S/C23H43NO5/c1-19(24-20(2)25)23(29-22(4)27)17-15-13-11-9-7-5-6-8-10-12-14-16-18-28-21(3)26/h19,23H,5-18H2,1-4H3,(H,24,25)/t19-,23-/m1/s1
InChIKeyANCIVTMBZLGHKS-AUSIDOKSSA-N
XLogP5.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,27-diacetamido-26-acetyloxy-18-oxooctacosan-3-yl) acetate
CID 15625337
[(2S,3R)-2-acetamidohexadec-15-en-3-yl] acetate
CID 10807027
2-acetamidohexadeca-11,15-dien-3-yl acetate
CID 85194795
[(7S,8S)-7,8-diacetyloxy-16-chloro-16-oxohexadecyl] acetate
CID 10928450
6-methylheptyl acetate
CID 175958030
11-acetyloxyundecyl acetate
CID 87784419
6,8-dimethylnon-7-enyl acetate
CID 87610807
[(8S)-8-methyldecyl] acetate
CID 139653084
[(14R)-14-methylhexadecyl] acetate
CID 102479954
5-hydroxyhexyl acetate;hydrate
CID 175237271
[(6R)-6,7,7-trimethyloctyl] acetate
CID 138647380
(2-acetamido-1-hydroxyoctadecan-3-yl) acetate
CID 74051984

Frequently Asked Questions

What is the IUPAC name of [(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate?
The IUPAC name of [(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate (CID 24762585) is [(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate.
What is the SMILES notation for [(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate?
The canonical SMILES for [(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate is CC(=O)N[C@H](C)[C@@H](CCCCCCCCCCCCCCOC(C)=O)OC(C)=O.
What is the InChIKey of [(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate?
The InChIKey is ANCIVTMBZLGHKS-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H43NO5/c1-19(24-20(2)25)23(29-22(4)27)17-15-13-11-9-7-5-6-8-10-12-14-16-18-28-21(3)26/h19,23H,5-18H2,1-4H3,(H,24,25)/t19-,23-/m1/s1.
What are the key properties of [(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate?
[(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate has a molecular weight of 413.60 g/mol, XLogP of 5.08, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(15R,16R)-16-acetamido-15-acetyloxyheptadecyl] acetate is sourced from PubChem (CID 24762585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).