(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(10-phenylmethoxydecoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C44H77N3O10 — CID 127046468

IUPAC(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(10-phenylmethoxydecoxymethyl)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(COCCCCCCCCCCOCc2ccccc2)nn1
InChIInChI=1S/C44H77N3O10/c1-2-3-4-5-6-7-8-9-10-13-16-22-27-38(49)40(50)37(34-56-44-43(53)42(52)41(51)39(31-48)57-44)47-30-36(45-46-47)33-55-29-24-18-15-12-11-14-17-23-28-54-32-35-25-20-19-21-26-35/h19-21,25-26,30,37-44,48-53H,2-18,22-24,27-29,31-34H2,1H3/t37-,38+,39+,40-,41-,42-,43+,44-/m0/s1
InChIKeyVTPDLFGJUICWFI-ZBSYKBDTSA-N
MW808.11 g/mol
LogP6.30
Rot. Bonds35

About (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(10-phenylmethoxydecoxymethyl)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-(10-phenylmethoxydecoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 127046468) has the molecular formula C44H77N3O10 and a molecular weight of 808.11 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(10-phenylmethoxydecoxymethyl)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-(10-phenylmethoxydecoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID127046468
Molecular FormulaC44H77N3O10
Molecular Weight808.11 g/mol
Exact Mass807.56
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(10-phenylmethoxydecoxymethyl)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(COCCCCCCCCCCOCc2ccccc2)nn1
InChIInChI=1S/C44H77N3O10/c1-2-3-4-5-6-7-8-9-10-13-16-22-27-38(49)40(50)37(34-56-44-43(53)42(52)41(51)39(31-48)57-44)47-30-36(45-46-47)33-55-29-24-18-15-12-11-14-17-23-28-54-32-35-25-20-19-21-26-35/h19-21,25-26,30,37-44,48-53H,2-18,22-24,27-29,31-34H2,1H3/t37-,38+,39+,40-,41-,42-,43+,44-/m0/s1
InChIKeyVTPDLFGJUICWFI-ZBSYKBDTSA-N
XLogP6.30
TPSA189.01 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500808.11
LogP ≤ 56.30
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-(10-phenylmethoxydecoxymethyl)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-(10-phenylmethoxydecoxymethyl)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-(10-phenylmethoxydecoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 127046468) is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(10-phenylmethoxydecoxymethyl)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-(10-phenylmethoxydecoxymethyl)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-(10-phenylmethoxydecoxymethyl)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(COCCCCCCCCCCOCc2ccccc2)nn1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(10-phenylmethoxydecoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VTPDLFGJUICWFI-ZBSYKBDTSA-N. The full InChI is InChI=1S/C44H77N3O10/c1-2-3-4-5-6-7-8-9-10-13-16-22-27-38(49)40(50)37(34-56-44-43(53)42(52)41(51)39(31-48)57-44)47-30-36(45-46-47)33-55-29-24-18-15-12-11-14-17-23-28-54-32-35-25-20-19-21-26-35/h19-21,25-26,30,37-44,48-53H,2-18,22-24,27-29,31-34H2,1H3/t37-,38+,39+,40-,41-,42-,43+,44-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(10-phenylmethoxydecoxymethyl)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-(10-phenylmethoxydecoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 808.11 g/mol, XLogP of 6.30, 35 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-(10-phenylmethoxydecoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 127046468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).