(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol

C59H108N12O16 — CID 72734952

About (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol (PubChem CID 72734952) has the molecular formula C59H108N12O16 and a molecular weight of 1241.58 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol
• PubChem CID: 72734952
• Molecular Formula: C59H108N12O16
• Molecular Weight: 1241.58 g/mol
• Exact Mass: 1240.80
• IUPAC Name: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol
• SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCCn1cc(COCC(CO)(COCc2cn(CCCCCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)nn2)COCc2cn(CCCCCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)nn2)nn1
• InChI: InChI=1S/C59H108N12O16/c72-34-47-53(79)56(82)50(76)31-66(47)22-16-10-4-1-7-13-19-25-69-28-44(60-63-69)37-85-41-59(40-75,42-86-38-45-29-70(64-61-45)26-20-14-8-2-5-11-17-23-67-32-51(77)57(83)54(80)48(67)35-73)43-87-39-46-30-71(65-62-46)27-21-15-9-3-6-12-18-24-68-33-52(78)58(84)55(81)49(68)36-74/h28-30,47-58,72-84H,1-27,31-43H2/t47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-/m1/s1
• InChIKey: OKKDBYSPNLPDSV-CWOIFKELSA-N
• XLogP: -1.14
• TPSA: 392.53 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 46
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.58
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol (CID 72734952) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol.

What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol?

The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCCn1cc(COCC(CO)(COCc2cn(CCCCCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)nn2)COCc2cn(CCCCCCCCCN3C[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-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol?

The InChIKey is OKKDBYSPNLPDSV-CWOIFKELSA-N. The full InChI is InChI=1S/C59H108N12O16/c72-34-47-53(79)56(82)50(76)31-66(47)22-16-10-4-1-7-13-19-25-69-28-44(60-63-69)37-85-41-59(40-75,42-86-38-45-29-70(64-61-45)26-20-14-8-2-5-11-17-23-67-32-51(77)57(83)54(80)48(67)35-73)43-87-39-46-30-71(65-62-46)27-21-15-9-3-6-12-18-24-68-33-52(78)58(84)55(81)49(68)36-74/h28-30,47-58,72-84H,1-27,31-43H2/t47-,48-,49-,50+,51+,52+,53-,54-,55-,56-,57-,58-/m1/s1.

What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol?

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol has a molecular weight of 1241.58 g/mol, XLogP of -1.14, 46 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol is sourced from PubChem (CID 72734952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).