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

C40H69N3O10 — CID 127047662

IUPAC(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(6-phenylmethoxyhexoxymethyl)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(COCCCCCCOCc2ccccc2)nn1
InChIInChI=1S/C40H69N3O10/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-34(45)36(46)33(30-52-40-39(49)38(48)37(47)35(27-44)53-40)43-26-32(41-42-43)29-51-25-20-14-13-19-24-50-28-31-21-16-15-17-22-31/h15-17,21-22,26,33-40,44-49H,2-14,18-20,23-25,27-30H2,1H3/t33-,34+,35+,36-,37-,38-,39+,40-/m0/s1
InChIKeyMNNFSJFFEPVXIJ-OCALCAPRSA-N
MW752.00 g/mol
LogP4.74
Rot. Bonds31

About (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(6-phenylmethoxyhexoxymethyl)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-(6-phenylmethoxyhexoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 127047662) has the molecular formula C40H69N3O10 and a molecular weight of 752.00 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(6-phenylmethoxyhexoxymethyl)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-(6-phenylmethoxyhexoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID127047662
Molecular FormulaC40H69N3O10
Molecular Weight752.00 g/mol
Exact Mass751.50
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(6-phenylmethoxyhexoxymethyl)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(COCCCCCCOCc2ccccc2)nn1
InChIInChI=1S/C40H69N3O10/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-34(45)36(46)33(30-52-40-39(49)38(48)37(47)35(27-44)53-40)43-26-32(41-42-43)29-51-25-20-14-13-19-24-50-28-31-21-16-15-17-22-31/h15-17,21-22,26,33-40,44-49H,2-14,18-20,23-25,27-30H2,1H3/t33-,34+,35+,36-,37-,38-,39+,40-/m0/s1
InChIKeyMNNFSJFFEPVXIJ-OCALCAPRSA-N
XLogP4.74
TPSA189.01 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.00
LogP ≤ 54.74
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-(6-phenylmethoxyhexoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(6-phenylmethoxyhexoxymethyl)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-(6-phenylmethoxyhexoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 127047662) is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(6-phenylmethoxyhexoxymethyl)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-(6-phenylmethoxyhexoxymethyl)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-(6-phenylmethoxyhexoxymethyl)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(COCCCCCCOCc2ccccc2)nn1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(6-phenylmethoxyhexoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MNNFSJFFEPVXIJ-OCALCAPRSA-N. The full InChI is InChI=1S/C40H69N3O10/c1-2-3-4-5-6-7-8-9-10-11-12-18-23-34(45)36(46)33(30-52-40-39(49)38(48)37(47)35(27-44)53-40)43-26-32(41-42-43)29-51-25-20-14-13-19-24-50-28-31-21-16-15-17-22-31/h15-17,21-22,26,33-40,44-49H,2-14,18-20,23-25,27-30H2,1H3/t33-,34+,35+,36-,37-,38-,39+,40-/m0/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-2-[4-(6-phenylmethoxyhexoxymethyl)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-(6-phenylmethoxyhexoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 752.00 g/mol, XLogP of 4.74, 31 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-(6-phenylmethoxyhexoxymethyl)triazol-1-yl]octadecoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 127047662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).