(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol

C51H85N9O29S3 — CID 53254177

About (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol (PubChem CID 53254177) has the molecular formula C51H85N9O29S3 and a molecular weight of 1384.48 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol
• PubChem CID: 53254177
• Molecular Formula: C51H85N9O29S3
• Molecular Weight: 1384.48 g/mol
• Exact Mass: 1383.46
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](SCCOCCOCc2cn(C[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](n5cc(COCCOCCS[C@@H]6O[C@H](CO)[C@H](O)C(O)[C@H]6O)nn5)O[C@@H]4Cn4cc(COCCOCCS[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn4)[C@H](O)[C@@H](O)[C@@H]3O)nn2)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C51H85N9O29S3/c61-18-29-33(65)37(69)43(75)49(86-29)90-10-7-78-1-4-81-21-24-13-58(55-52-24)16-27-32(64)36(68)42(74)48(85-27)89-46-28(17-59-14-25(53-56-59)22-82-5-2-79-8-11-91-50-44(76)38(70)34(66)30(19-62)87-50)84-47(41(73)40(46)72)60-15-26(54-57-60)23-83-6-3-80-9-12-92-51-45(77)39(71)35(67)31(20-63)88-51/h13-15,27-51,61-77H,1-12,16-23H2/t27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37+,38+,39?,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+/m1/s1
• InChIKey: JMGOGOCKPWUKJL-CMXDLXLASA-N
• XLogP: -10.13
• TPSA: 546.80 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 41
• Rotatable Bonds: 37
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.48
LogP ≤ 5	-10.13
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol (CID 53254177) is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol is OC[C@H]1O[C@@H](SCCOCCOCc2cn(C[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](n5cc(COCCOCCS[C@@H]6O[C@H](CO)[C@H](O)C(O)[C@H]6O)nn5)O[C@@H]4Cn4cc(COCCOCCS[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn4)[C@H](O)[C@@H](O)[C@@H]3O)nn2)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol?

The InChIKey is JMGOGOCKPWUKJL-CMXDLXLASA-N. The full InChI is InChI=1S/C51H85N9O29S3/c61-18-29-33(65)37(69)43(75)49(86-29)90-10-7-78-1-4-81-21-24-13-58(55-52-24)16-27-32(64)36(68)42(74)48(85-27)89-46-28(17-59-14-25(53-56-59)22-82-5-2-79-8-11-91-50-44(76)38(70)34(66)30(19-62)87-50)84-47(41(73)40(46)72)60-15-26(54-57-60)23-83-6-3-80-9-12-92-51-45(77)39(71)35(67)31(20-63)88-51/h13-15,27-51,61-77H,1-12,16-23H2/t27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37+,38+,39?,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol has a molecular weight of 1384.48 g/mol, XLogP of -10.13, 37 rotatable bonds, 17 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]-2-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxan-3-yl]oxy-6-[[4-[2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 53254177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).