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

C46H55ClN2O13S — CID 4564499

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

[3,4,5-triacetyloxy-6-[2-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (PubChem CID 4564499) has the molecular formula C46H55ClN2O13S and a molecular weight of 911.47 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[2-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)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-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• PubChem CID: 4564499
• Molecular Formula: C46H55ClN2O13S
• Molecular Weight: 911.47 g/mol
• Exact Mass: 910.31
• IUPAC Name: [3,4,5-triacetyloxy-6-[2-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(CC(=S)NCc2ccc(C3OC(CN4CCC(O)(c5ccc(Cl)cc5)CC4)CC(c4ccc(CO)cc4)O3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C46H55ClN2O13S/c1-27(51)56-26-40-43(58-29(3)53)44(59-30(4)54)42(57-28(2)52)39(61-40)22-41(63)48-23-31-5-11-34(12-6-31)45-60-37(21-38(62-45)33-9-7-32(25-50)8-10-33)24-49-19-17-46(55,18-20-49)35-13-15-36(47)16-14-35/h5-16,37-40,42-45,50,55H,17-26H2,1-4H3,(H,48,63)
• InChIKey: XTAAMLWOEXCCJW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 188.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.47
LogP ≤ 5	5.29
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-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)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-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (CID 4564499) is [3,4,5-triacetyloxy-6-[2-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)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-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)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-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(CC(=S)NCc2ccc(C3OC(CN4CCC(O)(c5ccc(Cl)cc5)CC4)CC(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-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The InChIKey is XTAAMLWOEXCCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClN2O13S/c1-27(51)56-26-40-43(58-29(3)53)44(59-30(4)54)42(57-28(2)52)39(61-40)22-41(63)48-23-31-5-11-34(12-6-31)45-60-37(21-38(62-45)33-9-7-32(25-50)8-10-33)24-49-19-17-46(55,18-20-49)35-13-15-36(47)16-14-35/h5-16,37-40,42-45,50,55H,17-26H2,1-4H3,(H,48,63).

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

[3,4,5-triacetyloxy-6-[2-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate has a molecular weight of 911.47 g/mol, XLogP of 5.29, 15 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-[[4-[4-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 4564499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).