8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid

C36H46N2O8 — CID 5025095

About 8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid

8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid (PubChem CID 5025095) has the molecular formula C36H46N2O8 and a molecular weight of 634.77 g/mol. Its IUPAC name is 8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
• PubChem CID: 5025095
• Molecular Formula: C36H46N2O8
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.33
• IUPAC Name: 8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
• SMILES: CN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCCCCC(=O)O)cc2)O1)CC(O)c1cccc(O)c1
• InChI: InChI=1S/C36H46N2O8/c1-38(23-32(41)29-7-6-8-30(40)19-29)22-31-20-33(27-15-13-26(24-39)14-16-27)46-36(45-31)28-17-11-25(12-18-28)21-37-34(42)9-4-2-3-5-10-35(43)44/h6-8,11-19,31-33,36,39-41H,2-5,9-10,20-24H2,1H3,(H,37,42)(H,43,44)
• InChIKey: SLYUAVIIKUBBJU-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 148.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	5.14
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 8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

The IUPAC name of 8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid (CID 5025095) is 8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

The canonical SMILES for 8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid is CN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(CNC(=O)CCCCCCC(=O)O)cc2)O1)CC(O)c1cccc(O)c1.

What is the InChIKey of 8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

The InChIKey is SLYUAVIIKUBBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O8/c1-38(23-32(41)29-7-6-8-30(40)19-29)22-31-20-33(27-15-13-26(24-39)14-16-27)46-36(45-31)28-17-11-25(12-18-28)21-37-34(42)9-4-2-3-5-10-35(43)44/h6-8,11-19,31-33,36,39-41H,2-5,9-10,20-24H2,1H3,(H,37,42)(H,43,44).

What are the key properties of 8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid?

8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid has a molecular weight of 634.77 g/mol, XLogP of 5.14, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid is sourced from PubChem (CID 5025095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).