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

C28H50N8O11 — CID 25199389

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]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(COCCOCCOCc2cn(CCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)nn2)nn1
InChIInChI=1S/C28H50N8O11/c37-15-21-25(41)27(43)23(39)13-33(21)3-1-5-35-11-19(29-31-35)17-46-9-7-45-8-10-47-18-20-12-36(32-30-20)6-2-4-34-14-24(40)28(44)26(42)22(34)16-38/h11-12,21-28,37-44H,1-10,13-18H2/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyBPJHSADGRVWJFX-YNMRTIPJSA-N
MW674.75 g/mol
LogP-5.08
Rot. Bonds20

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol (PubChem CID 25199389) has the molecular formula C28H50N8O11 and a molecular weight of 674.75 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]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-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol
PubChem CID25199389
Molecular FormulaC28H50N8O11
Molecular Weight674.75 g/mol
Exact Mass674.36
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]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(COCCOCCOCc2cn(CCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)nn2)nn1
InChIInChI=1S/C28H50N8O11/c37-15-21-25(41)27(43)23(39)13-33(21)3-1-5-35-11-19(29-31-35)17-46-9-7-45-8-10-47-18-20-12-36(32-30-20)6-2-4-34-14-24(40)28(44)26(42)22(34)16-38/h11-12,21-28,37-44H,1-10,13-18H2/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKeyBPJHSADGRVWJFX-YNMRTIPJSA-N
XLogP-5.08
TPSA257.43 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.75
LogP ≤ 5-5.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

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-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]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-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]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-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol (CID 25199389) is (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]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-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]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-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]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(COCCOCCOCc2cn(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-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol?
The InChIKey is BPJHSADGRVWJFX-YNMRTIPJSA-N. The full InChI is InChI=1S/C28H50N8O11/c37-15-21-25(41)27(43)23(39)13-33(21)3-1-5-35-11-19(29-31-35)17-46-9-7-45-8-10-47-18-20-12-36(32-30-20)6-2-4-34-14-24(40)28(44)26(42)22(34)16-38/h11-12,21-28,37-44H,1-10,13-18H2/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol has a molecular weight of 674.75 g/mol, XLogP of -5.08, 20 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[3-[4-[2-[2-[[1-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]triazol-4-yl]methoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]piperidine-3,4,5-triol is sourced from PubChem (CID 25199389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).