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

C42H81N3O8 — CID 24986796

IUPAC(2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexadecyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCc1cn([C@@H](CO[C@H]2OC(CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)nn1
InChIInChI=1S/C42H81N3O8/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-31-45(44-43-34)35(33-52-42-41(51)40(50)39(49)37(32-46)53-42)38(48)36(47)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,35-42,46-51H,3-30,32-33H2,1-2H3/t35-,36+,37?,38-,39-,40-,41+,42-/m0/s1
InChIKeyRNDXMEKYKSSAMK-IUAYPLKUSA-N
MW756.12 g/mol
LogP7.47
Rot. Bonds35

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

(2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexadecyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 24986796) has the molecular formula C42H81N3O8 and a molecular weight of 756.12 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexadecyltriazol-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-hexadecyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID24986796
Molecular FormulaC42H81N3O8
Molecular Weight756.12 g/mol
Exact Mass755.60
IUPAC Name(2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexadecyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCc1cn([C@@H](CO[C@H]2OC(CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)nn1
InChIInChI=1S/C42H81N3O8/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-31-45(44-43-34)35(33-52-42-41(51)40(50)39(49)37(32-46)53-42)38(48)36(47)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,35-42,46-51H,3-30,32-33H2,1-2H3/t35-,36+,37?,38-,39-,40-,41+,42-/m0/s1
InChIKeyRNDXMEKYKSSAMK-IUAYPLKUSA-N
XLogP7.47
TPSA170.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500756.12
LogP ≤ 57.47
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-hexadecyltriazol-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-hexadecyltriazol-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-hexadecyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 24986796) is (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexadecyltriazol-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-hexadecyltriazol-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-hexadecyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCc1cn([C@@H](CO[C@H]2OC(CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)nn1.
What is the InChIKey of (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexadecyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RNDXMEKYKSSAMK-IUAYPLKUSA-N. The full InChI is InChI=1S/C42H81N3O8/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-34-31-45(44-43-34)35(33-52-42-41(51)40(50)39(49)37(32-46)53-42)38(48)36(47)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,35-42,46-51H,3-30,32-33H2,1-2H3/t35-,36+,37?,38-,39-,40-,41+,42-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexadecyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-hexadecyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 756.12 g/mol, XLogP of 7.47, 35 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-hexadecyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 24986796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).