[(2S)-1-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

C32H38N2O8 — CID 6707049

About [(2S)-1-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

[(2S)-1-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 6707049) has the molecular formula C32H38N2O8 and a molecular weight of 578.66 g/mol. Its IUPAC name is [(2S)-1-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6707049
• Molecular Formula: C32H38N2O8
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.26
• IUPAC Name: [(2S)-1-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)Nc1ccc([C@@H]2O[C@H](CN(C)C[C@@H](O)c3cccc(O)c3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C32H38N2O8/c1-20(40-21(2)36)31(39)33-26-13-11-24(12-14-26)32-41-28(16-30(42-32)23-9-7-22(19-35)8-10-23)17-34(3)18-29(38)25-5-4-6-27(37)15-25/h4-15,20,28-30,32,35,37-38H,16-19H2,1-3H3,(H,33,39)/t20-,28-,29+,30+,32+/m0/s1
• InChIKey: FZRKHEIOAKYNKB-CFCBTEFISA-N
• XLogP: 3.99
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 6707049) is [(2S)-1-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)Nc1ccc([C@@H]2O[C@H](CN(C)C[C@@H](O)c3cccc(O)c3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of [(2S)-1-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The InChIKey is FZRKHEIOAKYNKB-CFCBTEFISA-N. The full InChI is InChI=1S/C32H38N2O8/c1-20(40-21(2)36)31(39)33-26-13-11-24(12-14-26)32-41-28(16-30(42-32)23-9-7-22(19-35)8-10-23)17-34(3)18-29(38)25-5-4-6-27(37)15-25/h4-15,20,28-30,32,35,37-38H,16-19H2,1-3H3,(H,33,39)/t20-,28-,29+,30+,32+/m0/s1.

What are the key properties of [(2S)-1-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 578.66 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[(2S,4S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6707049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).