[3,4,5-triacetyloxy-6-[2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate

C48H58N2O14S — CID 4202199

About [3,4,5-triacetyloxy-6-[2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (PubChem CID 4202199) has the molecular formula C48H58N2O14S and a molecular weight of 919.06 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-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-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• PubChem CID: 4202199
• Molecular Formula: C48H58N2O14S
• Molecular Weight: 919.06 g/mol
• Exact Mass: 918.36
• IUPAC Name: [3,4,5-triacetyloxy-6-[2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(CC(=S)NCc2ccc(C3OC(CN4CCC5(CC4)OCCO5)C(c4ccccc4)C(c4ccc(CO)cc4)O3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C48H58N2O14S/c1-29(52)56-28-40-45(60-31(3)54)46(61-32(4)55)44(59-30(2)53)38(62-40)24-41(65)49-25-33-10-16-37(17-11-33)47-63-39(26-50-20-18-48(19-21-50)57-22-23-58-48)42(35-8-6-5-7-9-35)43(64-47)36-14-12-34(27-51)13-15-36/h5-17,38-40,42-47,51H,18-28H2,1-4H3,(H,49,65)
• InChIKey: ILKZUDCVRGHXAB-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 186.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.06
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-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-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (CID 4202199) is [3,4,5-triacetyloxy-6-[2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-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-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-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-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(CC(=S)NCc2ccc(C3OC(CN4CCC5(CC4)OCCO5)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-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The InChIKey is ILKZUDCVRGHXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N2O14S/c1-29(52)56-28-40-45(60-31(3)54)46(61-32(4)55)44(59-30(2)53)38(62-40)24-41(65)49-25-33-10-16-37(17-11-33)47-63-39(26-50-20-18-48(19-21-50)57-22-23-58-48)42(35-8-6-5-7-9-35)43(64-47)36-14-12-34(27-51)13-15-36/h5-17,38-40,42-47,51H,18-28H2,1-4H3,(H,49,65).

What are the key properties of [3,4,5-triacetyloxy-6-[2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate has a molecular weight of 919.06 g/mol, XLogP of 4.89, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 4202199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).