(2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C32H61N3O8 — CID 24986794

IUPAC(2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)[C@H]1O)n1cc(CCCCCC)nn1
InChIInChI=1S/C32H61N3O8/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-26(37)28(38)25(35-21-24(33-34-35)19-17-8-6-4-2)23-42-32-31(41)30(40)29(39)27(22-36)43-32/h21,25-32,36-41H,3-20,22-23H2,1-2H3/t25-,26+,27?,28-,29-,30-,31+,32-/m0/s1
InChIKeyJFQQZWBTSXQLTC-DHSWYTMZSA-N
MW615.85 g/mol
LogP3.57
Rot. Bonds25

About (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 24986794) has the molecular formula C32H61N3O8 and a molecular weight of 615.85 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID24986794
Molecular FormulaC32H61N3O8
Molecular Weight615.85 g/mol
Exact Mass615.45
IUPAC Name(2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)[C@H]1O)n1cc(CCCCCC)nn1
InChIInChI=1S/C32H61N3O8/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-26(37)28(38)25(35-21-24(33-34-35)19-17-8-6-4-2)23-42-32-31(41)30(40)29(39)27(22-36)43-32/h21,25-32,36-41H,3-20,22-23H2,1-2H3/t25-,26+,27?,28-,29-,30-,31+,32-/m0/s1
InChIKeyJFQQZWBTSXQLTC-DHSWYTMZSA-N
XLogP3.57
TPSA170.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.85
LogP ≤ 53.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-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)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 24986794) is (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)[C@H]1O)n1cc(CCCCCC)nn1.
What is the InChIKey of (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JFQQZWBTSXQLTC-DHSWYTMZSA-N. The full InChI is InChI=1S/C32H61N3O8/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-26(37)28(38)25(35-21-24(33-34-35)19-17-8-6-4-2)23-42-32-31(41)30(40)29(39)27(22-36)43-32/h21,25-32,36-41H,3-20,22-23H2,1-2H3/t25-,26+,27?,28-,29-,30-,31+,32-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 615.85 g/mol, XLogP of 3.57, 25 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 24986794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).