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

C49H95N3O8 — CID 24987151

IUPAC(2S,3R,4S,5R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCCCCCCc1cn([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/C49H95N3O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-41-38-52(51-50-41)42(40-59-49-48(58)47(57)46(56)44(39-53)60-49)45(55)43(54)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h38,42-49,53-58H,3-37,39-40H2,1-2H3/t42-,43+,44?,45-,46-,47-,48+,49-/m0/s1
InChIKeyKCRBJQLTYCOVMS-JYWCXLKKSA-N
MW854.31 g/mol
LogP10.20
Rot. Bonds42

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

(2S,3R,4S,5R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 24987151) has the molecular formula C49H95N3O8 and a molecular weight of 854.31 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID24987151
Molecular FormulaC49H95N3O8
Molecular Weight854.31 g/mol
Exact Mass853.71
IUPAC Name(2S,3R,4S,5R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCCCCCCc1cn([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/C49H95N3O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-41-38-52(51-50-41)42(40-59-49-48(58)47(57)46(56)44(39-53)60-49)45(55)43(54)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h38,42-49,53-58H,3-37,39-40H2,1-2H3/t42-,43+,44?,45-,46-,47-,48+,49-/m0/s1
InChIKeyKCRBJQLTYCOVMS-JYWCXLKKSA-N
XLogP10.20
TPSA170.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds42
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500854.31
LogP ≤ 510.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 24987151) is (2S,3R,4S,5R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCCCCCCCCc1cn([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)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KCRBJQLTYCOVMS-JYWCXLKKSA-N. The full InChI is InChI=1S/C49H95N3O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-41-38-52(51-50-41)42(40-59-49-48(58)47(57)46(56)44(39-53)60-49)45(55)43(54)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h38,42-49,53-58H,3-37,39-40H2,1-2H3/t42-,43+,44?,45-,46-,47-,48+,49-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 854.31 g/mol, XLogP of 10.20, 42 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)-3,4-dihydroxy-2-(4-tricosyltriazol-1-yl)octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 24987151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).