[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate

C44H50N6O20 — CID 102102102

About [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 102102102) has the molecular formula C44H50N6O20 and a molecular weight of 982.91 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 102102102
• Molecular Formula: C44H50N6O20
• Molecular Weight: 982.91 g/mol
• Exact Mass: 982.31
• IUPAC Name: [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@H](n2cc(COc3cccc4cccc(OCc5cn([C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)nn5)c34)nn2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C44H50N6O20/c1-21(51)59-19-34-37(63-23(3)53)39(65-25(5)55)41(67-27(7)57)43(69-34)49-15-30(45-47-49)17-61-32-13-9-11-29-12-10-14-33(36(29)32)62-18-31-16-50(48-46-31)44-42(68-28(8)58)40(66-26(6)56)38(64-24(4)54)35(70-44)20-60-22(2)52/h9-16,34-35,37-44H,17-20H2,1-8H3/t34-,35+,37-,38+,39+,40-,41-,42+,43-,44+
• InChIKey: AZDQDXUSZQSAOI-AXNPRDBASA-N
• XLogP: 1.69
• TPSA: 308.74 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.91
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate (CID 102102102) is [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](n2cc(COc3cccc4cccc(OCc5cn([C@@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)nn5)c34)nn2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is AZDQDXUSZQSAOI-AXNPRDBASA-N. The full InChI is InChI=1S/C44H50N6O20/c1-21(51)59-19-34-37(63-23(3)53)39(65-25(5)55)41(67-27(7)57)43(69-34)49-15-30(45-47-49)17-61-32-13-9-11-29-12-10-14-33(36(29)32)62-18-31-16-50(48-46-31)44-42(68-28(8)58)40(66-26(6)56)38(64-24(4)54)35(70-44)20-60-22(2)52/h9-16,34-35,37-44H,17-20H2,1-8H3/t34-,35+,37-,38+,39+,40-,41-,42+,43-,44+.

What are the key properties of [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate?

[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 982.91 g/mol, XLogP of 1.69, 18 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-[[8-[[1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102102102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).