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

C44H54N2O13S — CID 4624527

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

[3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (PubChem CID 4624527) has the molecular formula C44H54N2O13S and a molecular weight of 850.98 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-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]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• PubChem CID: 4624527
• Molecular Formula: C44H54N2O13S
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.33
• IUPAC Name: [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(CC(=S)Nc2cccc(C3OC(CN(C)C(C)C(O)c4ccccc4)CC(c4ccc(CO)cc4)O3)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C44H54N2O13S/c1-25(40(52)32-11-8-7-9-12-32)46(6)22-35-20-36(31-17-15-30(23-47)16-18-31)59-44(57-35)33-13-10-14-34(19-33)45-39(60)21-37-41(54-27(3)49)43(56-29(5)51)42(55-28(4)50)38(58-37)24-53-26(2)48/h7-19,25,35-38,40-44,47,52H,20-24H2,1-6H3,(H,45,60)
• InChIKey: OZAHKZLHGVPUFO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 188.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
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]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-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]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (CID 4624527) is [3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-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]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-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]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(CC(=S)Nc2cccc(C3OC(CN(C)C(C)C(O)c4ccccc4)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-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The InChIKey is OZAHKZLHGVPUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N2O13S/c1-25(40(52)32-11-8-7-9-12-32)46(6)22-35-20-36(31-17-15-30(23-47)16-18-31)59-44(57-35)33-13-10-14-34(19-33)45-39(60)21-37-41(54-27(3)49)43(56-29(5)51)42(55-28(4)50)38(58-37)24-53-26(2)48/h7-19,25,35-38,40-44,47,52H,20-24H2,1-6H3,(H,45,60).

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

[3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate has a molecular weight of 850.98 g/mol, XLogP of 5.03, 16 rotatable bonds, 3 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]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 4624527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).