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

C33H63N3O8 — CID 24986795

IUPAC(2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-heptyltriazol-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(CCCCCCC)nn1
InChIInChI=1S/C33H63N3O8/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-27(38)29(39)26(36-22-25(34-35-36)20-18-16-8-6-4-2)24-43-33-32(42)31(41)30(40)28(23-37)44-33/h22,26-33,37-42H,3-21,23-24H2,1-2H3/t26-,27+,28?,29-,30-,31-,32+,33-/m0/s1
InChIKeyQPGGZMQVQYITSV-DATVVERSSA-N
MW629.88 g/mol
LogP3.96
Rot. Bonds26

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

(2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-heptyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 24986795) has the molecular formula C33H63N3O8 and a molecular weight of 629.88 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-heptyltriazol-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-heptyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID24986795
Molecular FormulaC33H63N3O8
Molecular Weight629.88 g/mol
Exact Mass629.46
IUPAC Name(2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-heptyltriazol-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(CCCCCCC)nn1
InChIInChI=1S/C33H63N3O8/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-27(38)29(39)26(36-22-25(34-35-36)20-18-16-8-6-4-2)24-43-33-32(42)31(41)30(40)28(23-37)44-33/h22,26-33,37-42H,3-21,23-24H2,1-2H3/t26-,27+,28?,29-,30-,31-,32+,33-/m0/s1
InChIKeyQPGGZMQVQYITSV-DATVVERSSA-N
XLogP3.96
TPSA170.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.88
LogP ≤ 53.96
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-heptyltriazol-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-heptyltriazol-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-heptyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 24986795) is (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-heptyltriazol-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-heptyltriazol-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-heptyltriazol-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(CCCCCCC)nn1.
What is the InChIKey of (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-heptyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QPGGZMQVQYITSV-DATVVERSSA-N. The full InChI is InChI=1S/C33H63N3O8/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-27(38)29(39)26(36-22-25(34-35-36)20-18-16-8-6-4-2)24-43-33-32(42)31(41)30(40)28(23-37)44-33/h22,26-33,37-42H,3-21,23-24H2,1-2H3/t26-,27+,28?,29-,30-,31-,32+,33-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-heptyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[(2S,3S,4R)-2-(4-heptyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 629.88 g/mol, XLogP of 3.96, 26 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-heptyltriazol-1-yl)-3,4-dihydroxyoctadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 24986795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).