[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate

C57H103NO10 — CID 54587399

IUPAC[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C57H103NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-51(61)58-48(52(62)49(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)46-66-57-54(64)53(63)55(50(45-59)67-57)68-56(65)47-41-37-36-38-42-47/h36-38,41-42,48-50,52-55,57,59-60,62-64H,3-35,39-40,43-46H2,1-2H3,(H,58,61)/t48-,49+,50+,52-,53+,54+,55-,57-/m0/s1
InChIKeyXBYXNZJOQBTXDN-NJXTZYGWSA-N
MW962.45 g/mol
LogP12.35
Rot. Bonds46

About [(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate

[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 54587399) has the molecular formula C57H103NO10 and a molecular weight of 962.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
PubChem CID54587399
Molecular FormulaC57H103NO10
Molecular Weight962.45 g/mol
Exact Mass961.76
IUPAC Name[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C57H103NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-51(61)58-48(52(62)49(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)46-66-57-54(64)53(63)55(50(45-59)67-57)68-56(65)47-41-37-36-38-42-47/h36-38,41-42,48-50,52-55,57,59-60,62-64H,3-35,39-40,43-46H2,1-2H3,(H,58,61)/t48-,49+,50+,52-,53+,54+,55-,57-/m0/s1
InChIKeyXBYXNZJOQBTXDN-NJXTZYGWSA-N
XLogP12.35
TPSA175.01 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.45
LogP ≤ 512.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate (CID 54587399) is [(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
The InChIKey is XBYXNZJOQBTXDN-NJXTZYGWSA-N. The full InChI is InChI=1S/C57H103NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-51(61)58-48(52(62)49(60)43-39-34-32-30-28-16-14-12-10-8-6-4-2)46-66-57-54(64)53(63)55(50(45-59)67-57)68-56(65)47-41-37-36-38-42-47/h36-38,41-42,48-50,52-55,57,59-60,62-64H,3-35,39-40,43-46H2,1-2H3,(H,58,61)/t48-,49+,50+,52-,53+,54+,55-,57-/m0/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate?
[(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 962.45 g/mol, XLogP of 12.35, 46 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-6-[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 54587399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).