(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C42H73N3O10 — CID 127046467

IUPAC(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)n1cc(COCCCCCCCCOCc2ccccc2)nn1
InChIInChI=1S/C42H73N3O10/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-36(47)38(48)35(32-54-42-41(51)40(50)39(49)37(29-46)55-42)45-28-34(43-44-45)31-53-27-22-16-13-12-15-21-26-52-30-33-23-18-17-19-24-33/h17-19,23-24,28,35-42,46-51H,2-16,20-22,25-27,29-32H2,1H3/t35-,36+,37+,38-,39-,40-,41+,42-/m0/s1
InChIKeyWFNRNJAAMLPIHI-GGTYJKCDSA-N
MW780.06 g/mol
LogP5.52
Rot. Bonds33

About (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 127046467) has the molecular formula C42H73N3O10 and a molecular weight of 780.06 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID127046467
Molecular FormulaC42H73N3O10
Molecular Weight780.06 g/mol
Exact Mass779.53
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)n1cc(COCCCCCCCCOCc2ccccc2)nn1
InChIInChI=1S/C42H73N3O10/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-36(47)38(48)35(32-54-42-41(51)40(50)39(49)37(29-46)55-42)45-28-34(43-44-45)31-53-27-22-16-13-12-15-21-26-52-30-33-23-18-17-19-24-33/h17-19,23-24,28,35-42,46-51H,2-16,20-22,25-27,29-32H2,1H3/t35-,36+,37+,38-,39-,40-,41+,42-/m0/s1
InChIKeyWFNRNJAAMLPIHI-GGTYJKCDSA-N
XLogP5.52
TPSA189.01 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500780.06
LogP ≤ 55.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 127046467) is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)n1cc(COCCCCCCCCOCc2ccccc2)nn1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WFNRNJAAMLPIHI-GGTYJKCDSA-N. The full InChI is InChI=1S/C42H73N3O10/c1-2-3-4-5-6-7-8-9-10-11-14-20-25-36(47)38(48)35(32-54-42-41(51)40(50)39(49)37(29-46)55-42)45-28-34(43-44-45)31-53-27-22-16-13-12-15-21-26-52-30-33-23-18-17-19-24-33/h17-19,23-24,28,35-42,46-51H,2-16,20-22,25-27,29-32H2,1H3/t35-,36+,37+,38-,39-,40-,41+,42-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 780.06 g/mol, XLogP of 5.52, 33 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(8-phenylmethoxyoctoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 127046467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).