[3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate

C53H70N2O17S — CID 3501048

About [3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (PubChem CID 3501048) has the molecular formula C53H70N2O17S and a molecular weight of 1039.21 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• PubChem CID: 3501048
• Molecular Formula: C53H70N2O17S
• Molecular Weight: 1039.21 g/mol
• Exact Mass: 1038.44
• IUPAC Name: [3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(CC(=S)NCc2ccc(C3OC(CN4CCOCCOCCOCCOCCOCC4)C(c4ccccc4)C(c4ccc(CO)cc4)O3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C53H70N2O17S/c1-35(57)66-34-46-51(68-37(3)59)52(69-38(4)60)50(67-36(2)58)44(70-46)30-47(73)54-31-39-10-16-43(17-11-39)53-71-45(32-55-18-20-61-22-24-63-26-28-65-29-27-64-25-23-62-21-19-55)48(41-8-6-5-7-9-41)49(72-53)42-14-12-40(33-56)13-15-42/h5-17,44-46,48-53,56H,18-34H2,1-4H3,(H,54,73)
• InChIKey: AMICBPMGLRVWBV-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 214.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.21
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (CID 3501048) is [3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(CC(=S)NCc2ccc(C3OC(CN4CCOCCOCCOCCOCCOCC4)C(c4ccccc4)C(c4ccc(CO)cc4)O3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The InChIKey is AMICBPMGLRVWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70N2O17S/c1-35(57)66-34-46-51(68-37(3)59)52(69-38(4)60)50(67-36(2)58)44(70-46)30-47(73)54-31-39-10-16-43(17-11-39)53-71-45(32-55-18-20-61-22-24-63-26-28-65-29-27-64-25-23-62-21-19-55)48(41-8-6-5-7-9-41)49(72-53)42-14-12-40(33-56)13-15-42/h5-17,44-46,48-53,56H,18-34H2,1-4H3,(H,54,73).

What are the key properties of [3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate has a molecular weight of 1039.21 g/mol, XLogP of 4.45, 15 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 3501048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).