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

C46H81N3O10 — CID 127046649

IUPAC(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(12-phenylmethoxydodecoxymethyl)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(COCCCCCCCCCCCCOCc2ccccc2)nn1
InChIInChI=1S/C46H81N3O10/c1-2-3-4-5-6-7-8-9-12-15-18-24-29-40(51)42(52)39(36-58-46-45(55)44(54)43(53)41(33-50)59-46)49-32-38(47-48-49)35-57-31-26-20-17-14-11-10-13-16-19-25-30-56-34-37-27-22-21-23-28-37/h21-23,27-28,32,39-46,50-55H,2-20,24-26,29-31,33-36H2,1H3/t39-,40+,41+,42-,43-,44-,45+,46-/m0/s1
InChIKeyTUTJPERDBXNTGU-INOBHUGISA-N
MW836.16 g/mol
LogP7.08
Rot. Bonds37

About (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(12-phenylmethoxydodecoxymethyl)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-phenylmethoxydodecoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 127046649) has the molecular formula C46H81N3O10 and a molecular weight of 836.16 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(12-phenylmethoxydodecoxymethyl)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-phenylmethoxydodecoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID127046649
Molecular FormulaC46H81N3O10
Molecular Weight836.16 g/mol
Exact Mass835.59
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(12-phenylmethoxydodecoxymethyl)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(COCCCCCCCCCCCCOCc2ccccc2)nn1
InChIInChI=1S/C46H81N3O10/c1-2-3-4-5-6-7-8-9-12-15-18-24-29-40(51)42(52)39(36-58-46-45(55)44(54)43(53)41(33-50)59-46)49-32-38(47-48-49)35-57-31-26-20-17-14-11-10-13-16-19-25-30-56-34-37-27-22-21-23-28-37/h21-23,27-28,32,39-46,50-55H,2-20,24-26,29-31,33-36H2,1H3/t39-,40+,41+,42-,43-,44-,45+,46-/m0/s1
InChIKeyTUTJPERDBXNTGU-INOBHUGISA-N
XLogP7.08
TPSA189.01 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500836.16
LogP ≤ 57.08
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-(12-phenylmethoxydodecoxymethyl)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-phenylmethoxydodecoxymethyl)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-phenylmethoxydodecoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 127046649) is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(12-phenylmethoxydodecoxymethyl)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-phenylmethoxydodecoxymethyl)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-phenylmethoxydodecoxymethyl)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(COCCCCCCCCCCCCOCc2ccccc2)nn1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(12-phenylmethoxydodecoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is TUTJPERDBXNTGU-INOBHUGISA-N. The full InChI is InChI=1S/C46H81N3O10/c1-2-3-4-5-6-7-8-9-12-15-18-24-29-40(51)42(52)39(36-58-46-45(55)44(54)43(53)41(33-50)59-46)49-32-38(47-48-49)35-57-31-26-20-17-14-11-10-13-16-19-25-30-56-34-37-27-22-21-23-28-37/h21-23,27-28,32,39-46,50-55H,2-20,24-26,29-31,33-36H2,1H3/t39-,40+,41+,42-,43-,44-,45+,46-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(12-phenylmethoxydodecoxymethyl)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-phenylmethoxydodecoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 836.16 g/mol, XLogP of 7.08, 37 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-(12-phenylmethoxydodecoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 127046649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).