(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C52H93N3O11 — CID 127048045

IUPAC(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]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(COCCCCCCCCCCCCOCCCCCCOCc2ccccc2)nn1
InChIInChI=1S/C52H93N3O11/c1-2-3-4-5-6-7-8-9-12-15-18-26-33-46(57)48(58)45(42-65-52-51(61)50(60)49(59)47(39-56)66-52)55-38-44(53-54-55)41-64-37-29-20-17-14-11-10-13-16-19-27-34-62-35-28-21-22-30-36-63-40-43-31-24-23-25-32-43/h23-25,31-32,38,45-52,56-61H,2-22,26-30,33-37,39-42H2,1H3/t45-,46+,47+,48-,49-,50-,51+,52-/m0/s1
InChIKeyMXCODPBULYIQNP-SIPQWXIPSA-N
MW936.33 g/mol
LogP8.66
Rot. Bonds44

About (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]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-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 127048045) has the molecular formula C52H93N3O11 and a molecular weight of 936.33 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]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-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID127048045
Molecular FormulaC52H93N3O11
Molecular Weight936.33 g/mol
Exact Mass935.68
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]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(COCCCCCCCCCCCCOCCCCCCOCc2ccccc2)nn1
InChIInChI=1S/C52H93N3O11/c1-2-3-4-5-6-7-8-9-12-15-18-26-33-46(57)48(58)45(42-65-52-51(61)50(60)49(59)47(39-56)66-52)55-38-44(53-54-55)41-64-37-29-20-17-14-11-10-13-16-19-27-34-62-35-28-21-22-30-36-63-40-43-31-24-23-25-32-43/h23-25,31-32,38,45-52,56-61H,2-22,26-30,33-37,39-42H2,1H3/t45-,46+,47+,48-,49-,50-,51+,52-/m0/s1
InChIKeyMXCODPBULYIQNP-SIPQWXIPSA-N
XLogP8.66
TPSA198.24 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds44
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500936.33
LogP ≤ 58.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]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-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]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-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 127048045) is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]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-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]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-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]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(COCCCCCCCCCCCCOCCCCCCOCc2ccccc2)nn1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MXCODPBULYIQNP-SIPQWXIPSA-N. The full InChI is InChI=1S/C52H93N3O11/c1-2-3-4-5-6-7-8-9-12-15-18-26-33-46(57)48(58)45(42-65-52-51(61)50(60)49(59)47(39-56)66-52)55-38-44(53-54-55)41-64-37-29-20-17-14-11-10-13-16-19-27-34-62-35-28-21-22-30-36-63-40-43-31-24-23-25-32-43/h23-25,31-32,38,45-52,56-61H,2-22,26-30,33-37,39-42H2,1H3/t45-,46+,47+,48-,49-,50-,51+,52-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]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-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 936.33 g/mol, XLogP of 8.66, 44 rotatable bonds, 6 hydrogen bond donors, and 14 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-[12-(6-phenylmethoxyhexoxy)dodecoxymethyl]triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 127048045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).