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

C38H65N3O10 — CID 127047661

IUPAC(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(4-phenylmethoxybutoxymethyl)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(COCCCCOCc2ccccc2)nn1
InChIInChI=1S/C38H65N3O10/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-32(43)34(44)31(28-50-38-37(47)36(46)35(45)33(25-42)51-38)41-24-30(39-40-41)27-49-23-18-17-22-48-26-29-19-14-13-15-20-29/h13-15,19-20,24,31-38,42-47H,2-12,16-18,21-23,25-28H2,1H3/t31-,32+,33+,34-,35-,36-,37+,38-/m0/s1
InChIKeyFWFZHTDKIUCUBV-BNKFNERDSA-N
MW723.95 g/mol
LogP3.96
Rot. Bonds29

About (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(4-phenylmethoxybutoxymethyl)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-(4-phenylmethoxybutoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 127047661) has the molecular formula C38H65N3O10 and a molecular weight of 723.95 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(4-phenylmethoxybutoxymethyl)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-(4-phenylmethoxybutoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID127047661
Molecular FormulaC38H65N3O10
Molecular Weight723.95 g/mol
Exact Mass723.47
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(4-phenylmethoxybutoxymethyl)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(COCCCCOCc2ccccc2)nn1
InChIInChI=1S/C38H65N3O10/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-32(43)34(44)31(28-50-38-37(47)36(46)35(45)33(25-42)51-38)41-24-30(39-40-41)27-49-23-18-17-22-48-26-29-19-14-13-15-20-29/h13-15,19-20,24,31-38,42-47H,2-12,16-18,21-23,25-28H2,1H3/t31-,32+,33+,34-,35-,36-,37+,38-/m0/s1
InChIKeyFWFZHTDKIUCUBV-BNKFNERDSA-N
XLogP3.96
TPSA189.01 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.95
LogP ≤ 53.96
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-(4-phenylmethoxybutoxymethyl)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-(4-phenylmethoxybutoxymethyl)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-(4-phenylmethoxybutoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 127047661) is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(4-phenylmethoxybutoxymethyl)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-(4-phenylmethoxybutoxymethyl)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-(4-phenylmethoxybutoxymethyl)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(COCCCCOCc2ccccc2)nn1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(4-phenylmethoxybutoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FWFZHTDKIUCUBV-BNKFNERDSA-N. The full InChI is InChI=1S/C38H65N3O10/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-32(43)34(44)31(28-50-38-37(47)36(46)35(45)33(25-42)51-38)41-24-30(39-40-41)27-49-23-18-17-22-48-26-29-19-14-13-15-20-29/h13-15,19-20,24,31-38,42-47H,2-12,16-18,21-23,25-28H2,1H3/t31-,32+,33+,34-,35-,36-,37+,38-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(4-phenylmethoxybutoxymethyl)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-(4-phenylmethoxybutoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 723.95 g/mol, XLogP of 3.96, 29 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-(4-phenylmethoxybutoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 127047661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).