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

C41H54N2O12S — CID 5070217

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

[3,4,5-triacetyloxy-6-[2-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (PubChem CID 5070217) has the molecular formula C41H54N2O12S and a molecular weight of 798.95 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[2-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-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-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• PubChem CID: 5070217
• Molecular Formula: C41H54N2O12S
• Molecular Weight: 798.95 g/mol
• Exact Mass: 798.34
• IUPAC Name: [3,4,5-triacetyloxy-6-[2-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(CC(=S)Nc2cccc(C3OC(CN4CCCCCCC4)CC(c4ccc(CO)cc4)O3)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C41H54N2O12S/c1-25(45)49-24-36-39(51-27(3)47)40(52-28(4)48)38(50-26(2)46)35(54-36)21-37(56)42-32-12-10-11-31(19-32)41-53-33(22-43-17-8-6-5-7-9-18-43)20-34(55-41)30-15-13-29(23-44)14-16-30/h10-16,19,33-36,38-41,44H,5-9,17-18,20-24H2,1-4H3,(H,42,56)
• InChIKey: SGKVVCIHIVCFGK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 168.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.95
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-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-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (CID 5070217) is [3,4,5-triacetyloxy-6-[2-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-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-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-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-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(CC(=S)Nc2cccc(C3OC(CN4CCCCCCC4)CC(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-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The InChIKey is SGKVVCIHIVCFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N2O12S/c1-25(45)49-24-36-39(51-27(3)47)40(52-28(4)48)38(50-26(2)46)35(54-36)21-37(56)42-32-12-10-11-31(19-32)41-53-33(22-43-17-8-6-5-7-9-18-43)20-34(55-41)30-15-13-29(23-44)14-16-30/h10-16,19,33-36,38-41,44H,5-9,17-18,20-24H2,1-4H3,(H,42,56).

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

[3,4,5-triacetyloxy-6-[2-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate has a molecular weight of 798.95 g/mol, XLogP of 5.25, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[2-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 5070217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).