[3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate

C51H58N2O14S — CID 5098263

About [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (PubChem CID 5098263) has the molecular formula C51H58N2O14S and a molecular weight of 955.09 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-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-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• PubChem CID: 5098263
• Molecular Formula: C51H58N2O14S
• Molecular Weight: 955.09 g/mol
• Exact Mass: 954.36
• IUPAC Name: [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• SMILES: COc1cc2c(cc1OC)CN(CC1OC(c3cccc(NC(=S)CC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c3)OC(c3ccc(CO)cc3)C1c1ccccc1)CC2
• InChI: InChI=1S/C51H58N2O14S/c1-29(55)61-28-44-49(63-31(3)57)50(64-32(4)58)48(62-30(2)56)42(65-44)24-45(68)52-39-14-10-13-37(21-39)51-66-43(26-53-20-19-36-22-40(59-5)41(60-6)23-38(36)25-53)46(34-11-8-7-9-12-34)47(67-51)35-17-15-33(27-54)16-18-35/h7-18,21-23,42-44,46-51,54H,19-20,24-28H2,1-6H3,(H,52,68)
• InChIKey: JXBURTZDMOYAKW-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 186.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.09
LogP ≤ 5	6.45
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-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-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-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (CID 5098263) is [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-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-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-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-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is COc1cc2c(cc1OC)CN(CC1OC(c3cccc(NC(=S)CC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c3)OC(c3ccc(CO)cc3)C1c1ccccc1)CC2.

What is the InChIKey of [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The InChIKey is JXBURTZDMOYAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58N2O14S/c1-29(55)61-28-44-49(63-31(3)57)50(64-32(4)58)48(62-30(2)56)42(65-44)24-45(68)52-39-14-10-13-37(21-39)51-66-43(26-53-20-19-36-22-40(59-5)41(60-6)23-38(36)25-53)46(34-11-8-7-9-12-34)47(67-51)35-17-15-33(27-54)16-18-35/h7-18,21-23,42-44,46-51,54H,19-20,24-28H2,1-6H3,(H,52,68).

What are the key properties of [3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate has a molecular weight of 955.09 g/mol, XLogP of 6.45, 16 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-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 5098263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).