(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol

C34H62N8O14 — CID 25199390

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCn1cc(COCCOCCOCCOCCOCCOCc2cn(CCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)nn2)nn1
InChIInChI=1S/C34H62N8O14/c43-21-27-31(47)33(49)29(45)19-39(27)3-1-5-41-17-25(35-37-41)23-55-15-13-53-11-9-51-7-8-52-10-12-54-14-16-56-24-26-18-42(38-36-26)6-2-4-40-20-30(46)34(50)32(48)28(40)22-44/h17-18,27-34,43-50H,1-16,19-24H2/t27-,28-,29+,30+,31-,32-,33-,34-/m1/s1
InChIKeyCZTAVJGAXQJKJT-IABCWADSSA-N
MW806.91 g/mol
LogP-5.03
Rot. Bonds29

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol (PubChem CID 25199390) has the molecular formula C34H62N8O14 and a molecular weight of 806.91 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol
PubChem CID25199390
Molecular FormulaC34H62N8O14
Molecular Weight806.91 g/mol
Exact Mass806.44
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCn1cc(COCCOCCOCCOCCOCCOCc2cn(CCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)nn2)nn1
InChIInChI=1S/C34H62N8O14/c43-21-27-31(47)33(49)29(45)19-39(27)3-1-5-41-17-25(35-37-41)23-55-15-13-53-11-9-51-7-8-52-10-12-54-14-16-56-24-26-18-42(38-36-26)6-2-4-40-20-30(46)34(50)32(48)28(40)22-44/h17-18,27-34,43-50H,1-16,19-24H2/t27-,28-,29+,30+,31-,32-,33-,34-/m1/s1
InChIKeyCZTAVJGAXQJKJT-IABCWADSSA-N
XLogP-5.03
TPSA285.12 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.91
LogP ≤ 5-5.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol (CID 25199390) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCn1cc(COCCOCCOCCOCCOCCOCc2cn(CCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)nn2)nn1.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol?
The InChIKey is CZTAVJGAXQJKJT-IABCWADSSA-N. The full InChI is InChI=1S/C34H62N8O14/c43-21-27-31(47)33(49)29(45)19-39(27)3-1-5-41-17-25(35-37-41)23-55-15-13-53-11-9-51-7-8-52-10-12-54-14-16-56-24-26-18-42(38-36-26)6-2-4-40-20-30(46)34(50)32(48)28(40)22-44/h17-18,27-34,43-50H,1-16,19-24H2/t27-,28-,29+,30+,31-,32-,33-,34-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol has a molecular weight of 806.91 g/mol, XLogP of -5.03, 29 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[2-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol is sourced from PubChem (CID 25199390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).