[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate

C31H57NO8 — CID 10076772

IUPAC[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](COC(=O)CC(C)C)O[C@H](O)[C@@H]1NC(C)=O
InChIInChI=1S/C31H57NO8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(34)40-30-28(32-24(4)33)31(37)39-25(29(30)36)22-38-27(35)21-23(2)3/h23,25,28-31,36-37H,5-22H2,1-4H3,(H,32,33)/t25-,28-,29-,30-,31+/m1/s1
InChIKeyMQDKWTJFIHWFGF-FCLMYRLYSA-N
MW571.80 g/mol
LogP5.33
Rot. Bonds22

About [(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate

[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate (PubChem CID 10076772) has the molecular formula C31H57NO8 and a molecular weight of 571.80 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate
PubChem CID10076772
Molecular FormulaC31H57NO8
Molecular Weight571.80 g/mol
Exact Mass571.41
IUPAC Name[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](COC(=O)CC(C)C)O[C@H](O)[C@@H]1NC(C)=O
InChIInChI=1S/C31H57NO8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(34)40-30-28(32-24(4)33)31(37)39-25(29(30)36)22-38-27(35)21-23(2)3/h23,25,28-31,36-37H,5-22H2,1-4H3,(H,32,33)/t25-,28-,29-,30-,31+/m1/s1
InChIKeyMQDKWTJFIHWFGF-FCLMYRLYSA-N
XLogP5.33
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.80
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 [(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate?
The IUPAC name of [(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate (CID 10076772) is [(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](COC(=O)CC(C)C)O[C@H](O)[C@@H]1NC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate?
The InChIKey is MQDKWTJFIHWFGF-FCLMYRLYSA-N. The full InChI is InChI=1S/C31H57NO8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(34)40-30-28(32-24(4)33)31(37)39-25(29(30)36)22-38-27(35)21-23(2)3/h23,25,28-31,36-37H,5-22H2,1-4H3,(H,32,33)/t25-,28-,29-,30-,31+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate?
[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate has a molecular weight of 571.80 g/mol, XLogP of 5.33, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-4-yl] octadecanoate is sourced from PubChem (CID 10076772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).