[3,4,5-triacetyloxy-6-[2-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate

C52H58N2O12S — CID 3514969

About [3,4,5-triacetyloxy-6-[2-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[2-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (PubChem CID 3514969) has the molecular formula C52H58N2O12S and a molecular weight of 935.10 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[2-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• PubChem CID: 3514969
• Molecular Formula: C52H58N2O12S
• Molecular Weight: 935.10 g/mol
• Exact Mass: 934.37
• IUPAC Name: [3,4,5-triacetyloxy-6-[2-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(CC(=S)NCc2ccc(C3OC(CN(C)Cc4c5ccccc5cc5ccccc45)C(C)C(c4ccc(CO)cc4)O3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C52H58N2O12S/c1-30-45(27-54(6)26-43-41-13-9-7-11-39(41)23-40-12-8-10-14-42(40)43)65-52(66-48(30)37-19-17-36(28-55)18-20-37)38-21-15-35(16-22-38)25-53-47(67)24-44-49(61-32(3)57)51(63-34(5)59)50(62-33(4)58)46(64-44)29-60-31(2)56/h7-23,30,44-46,48-52,55H,24-29H2,1-6H3,(H,53,67)
• InChIKey: SHUNWZNVVSDBBF-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 168.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.10
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (CID 3514969) is [3,4,5-triacetyloxy-6-[2-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-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-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(CC(=S)NCc2ccc(C3OC(CN(C)Cc4c5ccccc5cc5ccccc45)C(C)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-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The InChIKey is SHUNWZNVVSDBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N2O12S/c1-30-45(27-54(6)26-43-41-13-9-7-11-39(41)23-40-12-8-10-14-42(40)43)65-52(66-48(30)37-19-17-36(28-55)18-20-37)38-21-15-35(16-22-38)25-53-47(67)24-44-49(61-32(3)57)51(63-34(5)59)50(62-33(4)58)46(64-44)29-60-31(2)56/h7-23,30,44-46,48-52,55H,24-29H2,1-6H3,(H,53,67).

What are the key properties of [3,4,5-triacetyloxy-6-[2-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[2-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate has a molecular weight of 935.10 g/mol, XLogP of 7.34, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[2-[[4-[4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 3514969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).