[(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate

C26H48N2O6 — CID 177371031

IUPAC[(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate
SMILESCC(=O)N[C@H](C)[C@H](CCCCCCCCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O)OC(C)=O
InChIInChI=1S/C26H48N2O6/c1-19(27-21(3)29)25(33-23(5)31)17-15-13-11-9-7-8-10-12-14-16-18-26(34-24(6)32)20(2)28-22(4)30/h19-20,25-26H,7-18H2,1-6H3,(H,27,29)(H,28,30)/t19-,20-,25+,26+/m1/s1
InChIKeyWFYHRNCXGQVBTB-RGOSMPGBSA-N
MW484.68 g/mol
LogP4.58
Rot. Bonds19

About [(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate

[(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate (PubChem CID 177371031) has the molecular formula C26H48N2O6 and a molecular weight of 484.68 g/mol. Its IUPAC name is [(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate
PubChem CID177371031
Molecular FormulaC26H48N2O6
Molecular Weight484.68 g/mol
Exact Mass484.35
IUPAC Name[(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate
SMILESCC(=O)N[C@H](C)[C@H](CCCCCCCCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O)OC(C)=O
InChIInChI=1S/C26H48N2O6/c1-19(27-21(3)29)25(33-23(5)31)17-15-13-11-9-7-8-10-12-14-16-18-26(34-24(6)32)20(2)28-22(4)30/h19-20,25-26H,7-18H2,1-6H3,(H,27,29)(H,28,30)/t19-,20-,25+,26+/m1/s1
InChIKeyWFYHRNCXGQVBTB-RGOSMPGBSA-N
XLogP4.58
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate?
The IUPAC name of [(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate (CID 177371031) is [(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate?
The canonical SMILES for [(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate is CC(=O)N[C@H](C)[C@H](CCCCCCCCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate?
The InChIKey is WFYHRNCXGQVBTB-RGOSMPGBSA-N. The full InChI is InChI=1S/C26H48N2O6/c1-19(27-21(3)29)25(33-23(5)31)17-15-13-11-9-7-8-10-12-14-16-18-26(34-24(6)32)20(2)28-22(4)30/h19-20,25-26H,7-18H2,1-6H3,(H,27,29)(H,28,30)/t19-,20-,25+,26+/m1/s1.
What are the key properties of [(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate?
[(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate has a molecular weight of 484.68 g/mol, XLogP of 4.58, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,16S,17R)-2,17-diacetamido-16-acetyloxyoctadecan-3-yl] acetate is sourced from PubChem (CID 177371031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).