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

C40H46N2O8 — CID 6675197

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

6-[[3-[3-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (PubChem CID 6675197) has the molecular formula C40H46N2O8 and a molecular weight of 682.81 g/mol. Its IUPAC name is 6-[[3-[3-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[3-[3-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
• PubChem CID: 6675197
• Molecular Formula: C40H46N2O8
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.33
• IUPAC Name: 6-[[3-[3-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid
• SMILES: CN(C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCCC(=O)O)c3)c2)O1)C[C@@H](O)c1cccc(O)c1
• InChI: InChI=1S/C40H46N2O8/c1-42(25-36(45)32-10-6-12-34(44)21-32)24-35-22-37(29-17-15-27(26-43)16-18-29)50-40(49-35)33-11-5-9-31(20-33)30-8-4-7-28(19-30)23-41-38(46)13-2-3-14-39(47)48/h4-12,15-21,35-37,40,43-45H,2-3,13-14,22-26H2,1H3,(H,41,46)(H,47,48)/t35-,36-,37+,40+/m1/s1
• InChIKey: UDXPKAOKXVGJNL-UBPVTWKNSA-N
• XLogP: 6.02
• TPSA: 148.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[3-[3-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid (CID 6675197) is 6-[[3-[3-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid.

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

The canonical SMILES for 6-[[3-[3-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is CN(C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNC(=O)CCCCC(=O)O)c3)c2)O1)C[C@@H](O)c1cccc(O)c1.

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

The InChIKey is UDXPKAOKXVGJNL-UBPVTWKNSA-N. The full InChI is InChI=1S/C40H46N2O8/c1-42(25-36(45)32-10-6-12-34(44)21-32)24-35-22-37(29-17-15-27(26-43)16-18-29)50-40(49-35)33-11-5-9-31(20-33)30-8-4-7-28(19-30)23-41-38(46)13-2-3-14-39(47)48/h4-12,15-21,35-37,40,43-45H,2-3,13-14,22-26H2,1H3,(H,41,46)(H,47,48)/t35-,36-,37+,40+/m1/s1.

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

6-[[3-[3-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid has a molecular weight of 682.81 g/mol, XLogP of 6.02, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[3-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 6675197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).