methyl 3,5-bis[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]benzoate

C42H60N8O22 — CID 23629081

About methyl 3,5-bis[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]benzoate

methyl 3,5-bis[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]benzoate (PubChem CID 23629081) has the molecular formula C42H60N8O22 and a molecular weight of 1028.98 g/mol. Its IUPAC name is methyl 3,5-bis[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: methyl 3,5-bis[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]benzoate
• PubChem CID: 23629081
• Molecular Formula: C42H60N8O22
• Molecular Weight: 1028.98 g/mol
• Exact Mass: 1028.38
• IUPAC Name: methyl 3,5-bis[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]benzoate
• SMILES: COC(=O)c1cc(OCc2cn([C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)nn2)cc(OCc2cn([C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)nn2)c1
• InChI: InChI=1S/C42H60N8O22/c1-15-28(55)32(59)34(61)41(67-15)71-36-24(11-51)69-38(26(30(36)57)43-17(3)53)49-9-20(45-47-49)13-65-22-6-19(40(63)64-5)7-23(8-22)66-14-21-10-50(48-46-21)39-27(44-18(4)54)31(58)37(25(12-52)70-39)72-42-35(62)33(60)29(56)16(2)68-42/h6-10,15-16,24-39,41-42,51-52,55-62H,11-14H2,1-5H3,(H,43,53)(H,44,54)/t15-,16-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,41-,42-/m0/s1
• InChIKey: YNYVBIIOTSGPRV-BCMRSQBOSA-N
• XLogP: -6.25
• TPSA: 422.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.98
LogP ≤ 5	-6.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]benzoate?

The IUPAC name of methyl 3,5-bis[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]benzoate (CID 23629081) is methyl 3,5-bis[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]benzoate.

What is the SMILES notation for methyl 3,5-bis[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]benzoate?

The canonical SMILES for methyl 3,5-bis[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]benzoate is COC(=O)c1cc(OCc2cn([C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)nn2)cc(OCc2cn([C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)nn2)c1.

What is the InChIKey of methyl 3,5-bis[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]benzoate?

The InChIKey is YNYVBIIOTSGPRV-BCMRSQBOSA-N. The full InChI is InChI=1S/C42H60N8O22/c1-15-28(55)32(59)34(61)41(67-15)71-36-24(11-51)69-38(26(30(36)57)43-17(3)53)49-9-20(45-47-49)13-65-22-6-19(40(63)64-5)7-23(8-22)66-14-21-10-50(48-46-21)39-27(44-18(4)54)31(58)37(25(12-52)70-39)72-42-35(62)33(60)29(56)16(2)68-42/h6-10,15-16,24-39,41-42,51-52,55-62H,11-14H2,1-5H3,(H,43,53)(H,44,54)/t15-,16-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39+,41-,42-/m0/s1.

What are the key properties of methyl 3,5-bis[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]benzoate?

methyl 3,5-bis[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]benzoate has a molecular weight of 1028.98 g/mol, XLogP of -6.25, 17 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3,5-bis[[1-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]benzoate is sourced from PubChem (CID 23629081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).