(2R,3S,4S,5S,6S)-2-[[4-[[1-[[(2R,3S,4S)-5-[(2R,3R,4R,5R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-6-[[1-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol

C41H62Cl2N12O20 — CID 175628576

About (2R,3S,4S,5S,6S)-2-[[4-[[1-[[(2R,3S,4S)-5-[(2R,3R,4R,5R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-6-[[1-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-[[4-[[1-[[(2R,3S,4S)-5-[(2R,3R,4R,5R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-6-[[1-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol (PubChem CID 175628576) has the molecular formula C41H62Cl2N12O20 and a molecular weight of 1113.92 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-[[4-[[1-[[(2R,3S,4S)-5-[(2R,3R,4R,5R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-6-[[1-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6S)-2-[[4-[[1-[[(2R,3S,4S)-5-[(2R,3R,4R,5R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-6-[[1-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 175628576
• Molecular Formula: C41H62Cl2N12O20
• Molecular Weight: 1113.92 g/mol
• Exact Mass: 1112.36
• IUPAC Name: (2R,3S,4S,5S,6S)-2-[[4-[[1-[[(2R,3S,4S)-5-[(2R,3R,4R,5R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-6-[[1-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol
• SMILES: CCCOCCn1cc(CO[C@H]2O[C@H](Cn3cc(CO[C@H]4O[C@H](Cn5cc(COCc6cn(C[C@H]7OC(CCl)(O[C@H]8OC(CO)[C@H](Cl)[C@H](O)[C@H]8O)[C@@H](O)[C@@H]7O)nn6)nn5)[C@@H](O)C(O)[C@@H]4O)nn3)[C@@H](O)[C@H](O)[C@@H]2O)nn1
• InChI: InChI=1S/C41H62Cl2N12O20/c1-2-4-67-5-3-52-6-21(46-48-52)16-69-38-35(64)33(62)29(58)24(72-38)11-54-9-22(47-51-54)17-70-39-36(65)32(61)28(57)23(71-39)10-53-7-19(44-49-53)14-68-15-20-8-55(50-45-20)12-25-30(59)37(66)41(18-42,74-25)75-40-34(63)31(60)27(43)26(13-56)73-40/h6-9,23-40,56-66H,2-5,10-18H2,1H3/t23-,24-,25-,26?,27+,28-,29-,30-,31+,32?,33+,34-,35+,36+,37+,38+,39+,40-,41?/m1/s1
• InChIKey: GOVSLTQDRAYHGX-UJVVMNDGSA-N
• XLogP: -6.64
• TPSA: 428.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.92
LogP ≤ 5	-6.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-[[4-[[1-[[(2R,3S,4S)-5-[(2R,3R,4R,5R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-6-[[1-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5S,6S)-2-[[4-[[1-[[(2R,3S,4S)-5-[(2R,3R,4R,5R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-6-[[1-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol (CID 175628576) is (2R,3S,4S,5S,6S)-2-[[4-[[1-[[(2R,3S,4S)-5-[(2R,3R,4R,5R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-6-[[1-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5S,6S)-2-[[4-[[1-[[(2R,3S,4S)-5-[(2R,3R,4R,5R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-6-[[1-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5S,6S)-2-[[4-[[1-[[(2R,3S,4S)-5-[(2R,3R,4R,5R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-6-[[1-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol is CCCOCCn1cc(CO[C@H]2O[C@H](Cn3cc(CO[C@H]4O[C@H](Cn5cc(COCc6cn(C[C@H]7OC(CCl)(O[C@H]8OC(CO)[C@H](Cl)[C@H](O)[C@H]8O)[C@@H](O)[C@@H]7O)nn6)nn5)[C@@H](O)C(O)[C@@H]4O)nn3)[C@@H](O)[C@H](O)[C@@H]2O)nn1.

What is the InChIKey of (2R,3S,4S,5S,6S)-2-[[4-[[1-[[(2R,3S,4S)-5-[(2R,3R,4R,5R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-6-[[1-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is GOVSLTQDRAYHGX-UJVVMNDGSA-N. The full InChI is InChI=1S/C41H62Cl2N12O20/c1-2-4-67-5-3-52-6-21(46-48-52)16-69-38-35(64)33(62)29(58)24(72-38)11-54-9-22(47-51-54)17-70-39-36(65)32(61)28(57)23(71-39)10-53-7-19(44-49-53)14-68-15-20-8-55(50-45-20)12-25-30(59)37(66)41(18-42,74-25)75-40-34(63)31(60)27(43)26(13-56)73-40/h6-9,23-40,56-66H,2-5,10-18H2,1H3/t23-,24-,25-,26?,27+,28-,29-,30-,31+,32?,33+,34-,35+,36+,37+,38+,39+,40-,41?/m1/s1.

What are the key properties of (2R,3S,4S,5S,6S)-2-[[4-[[1-[[(2R,3S,4S)-5-[(2R,3R,4R,5R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-6-[[1-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol?

(2R,3S,4S,5S,6S)-2-[[4-[[1-[[(2R,3S,4S)-5-[(2R,3R,4R,5R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-6-[[1-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 1113.92 g/mol, XLogP of -6.64, 25 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6S)-2-[[4-[[1-[[(2R,3S,4S)-5-[(2R,3R,4R,5R)-5-chloro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-6-[[1-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-[[1-(2-propoxyethyl)triazol-4-yl]methoxy]oxan-2-yl]methyl]triazol-4-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 175628576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).