[1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate

C32H48N2O8 — CID 163128756

About [1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate

[1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate (PubChem CID 163128756) has the molecular formula C32H48N2O8 and a molecular weight of 588.74 g/mol. Its IUPAC name is [1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate.

Molecular Properties

• Compound Name: [1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
• PubChem CID: 163128756
• Molecular Formula: C32H48N2O8
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.34
• IUPAC Name: [1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
• SMILES: COc1cc(CCC(CC(OC(C)=O)C2CC(CO)CCCC(CCO)C2)OC(C)=O)c(C2=CCNC(N)=C2)cc1O
• InChI: InChI=1S/C32H48N2O8/c1-20(37)41-27(8-7-24-15-31(40-3)29(39)18-28(24)25-9-11-34-32(33)16-25)17-30(42-21(2)38)26-13-22(10-12-35)5-4-6-23(14-26)19-36/h9,15-16,18,22-23,26-27,30,34-36,39H,4-8,10-14,17,19,33H2,1-3H3
• InChIKey: FHYNSBMYLYZQFV-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 160.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?

The IUPAC name of [1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate (CID 163128756) is [1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate.

What is the SMILES notation for [1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?

The canonical SMILES for [1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate is COc1cc(CCC(CC(OC(C)=O)C2CC(CO)CCCC(CCO)C2)OC(C)=O)c(C2=CCNC(N)=C2)cc1O.

What is the InChIKey of [1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?

The InChIKey is FHYNSBMYLYZQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O8/c1-20(37)41-27(8-7-24-15-31(40-3)29(39)18-28(24)25-9-11-34-32(33)16-25)17-30(42-21(2)38)26-13-22(10-12-35)5-4-6-23(14-26)19-36/h9,15-16,18,22-23,26-27,30,34-36,39H,4-8,10-14,17,19,33H2,1-3H3.

What are the key properties of [1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?

[1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate has a molecular weight of 588.74 g/mol, XLogP of 3.56, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate is sourced from PubChem (CID 163128756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).