[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate

C26H47NO7 — CID 10972946

IUPAC[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate
SMILESCCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C26H47NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33-22(4)30)26(34-23(5)31)24(27-20(2)28)19-32-21(3)29/h24-26H,6-19H2,1-5H3,(H,27,28)/t24-,25+,26-/m0/s1
InChIKeySGTYQWGEVAMVKB-NXCFDTQHSA-N
MW485.66 g/mol
LogP5.01
Rot. Bonds20

About [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate

[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate (PubChem CID 10972946) has the molecular formula C26H47NO7 and a molecular weight of 485.66 g/mol. Its IUPAC name is [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate
PubChem CID10972946
Molecular FormulaC26H47NO7
Molecular Weight485.66 g/mol
Exact Mass485.34
IUPAC Name[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate
SMILESCCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C26H47NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33-22(4)30)26(34-23(5)31)24(27-20(2)28)19-32-21(3)29/h24-26H,6-19H2,1-5H3,(H,27,28)/t24-,25+,26-/m0/s1
InChIKeySGTYQWGEVAMVKB-NXCFDTQHSA-N
XLogP5.01
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.01
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate?
The IUPAC name of [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate (CID 10972946) is [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate.
What is the SMILES notation for [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate?
The canonical SMILES for [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate is CCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O.
What is the InChIKey of [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate?
The InChIKey is SGTYQWGEVAMVKB-NXCFDTQHSA-N. The full InChI is InChI=1S/C26H47NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33-22(4)30)26(34-23(5)31)24(27-20(2)28)19-32-21(3)29/h24-26H,6-19H2,1-5H3,(H,27,28)/t24-,25+,26-/m0/s1.
What are the key properties of [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate?
[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate has a molecular weight of 485.66 g/mol, XLogP of 5.01, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadecyl] acetate is sourced from PubChem (CID 10972946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).