[3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate

C40H46N2O12S2 — CID 3668946

About [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (PubChem CID 3668946) has the molecular formula C40H46N2O12S2 and a molecular weight of 810.94 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• PubChem CID: 3668946
• Molecular Formula: C40H46N2O12S2
• Molecular Weight: 810.94 g/mol
• Exact Mass: 810.25
• IUPAC Name: [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(CC(=S)Nc2cccc(C3OC(CSc4ccccn4)C(C)C(c4ccc(CO)cc4)O3)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C40H46N2O12S2/c1-22-33(21-56-35-11-6-7-16-41-35)53-40(54-36(22)28-14-12-27(19-43)13-15-28)29-9-8-10-30(17-29)42-34(55)18-31-37(49-24(3)45)39(51-26(5)47)38(50-25(4)46)32(52-31)20-48-23(2)44/h6-17,22,31-33,36-40,43H,18-21H2,1-5H3,(H,42,55)
• InChIKey: AODZYAGHQUBQOJ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 178.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.94
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (CID 3668946) is [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(CC(=S)Nc2cccc(C3OC(CSc4ccccn4)C(C)C(c4ccc(CO)cc4)O3)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The InChIKey is AODZYAGHQUBQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O12S2/c1-22-33(21-56-35-11-6-7-16-41-35)53-40(54-36(22)28-14-12-27(19-43)13-15-28)29-9-8-10-30(17-29)42-34(55)18-31-37(49-24(3)45)39(51-26(5)47)38(50-25(4)46)32(52-31)20-48-23(2)44/h6-17,22,31-33,36-40,43H,18-21H2,1-5H3,(H,42,55).

What are the key properties of [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate has a molecular weight of 810.94 g/mol, XLogP of 5.41, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 3668946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).