[(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate

C35H46N2O6 — CID 163134408

About [(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate

[(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate (PubChem CID 163134408) has the molecular formula C35H46N2O6 and a molecular weight of 590.76 g/mol. Its IUPAC name is [(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate
• PubChem CID: 163134408
• Molecular Formula: C35H46N2O6
• Molecular Weight: 590.76 g/mol
• Exact Mass: 590.34
• IUPAC Name: [(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate
• SMILES: COc1cc(CC[C@H](C[C@H](CC2CCC(Cc3ccccc3)CC2)OC(C)=O)OC(C)=O)c(C2=CCNC(N)=C2)cc1O
• InChI: InChI=1S/C35H46N2O6/c1-23(38)42-30(14-13-28-19-34(41-3)33(40)22-32(28)29-15-16-37-35(36)20-29)21-31(43-24(2)39)18-27-11-9-26(10-12-27)17-25-7-5-4-6-8-25/h4-8,15,19-20,22,26-27,30-31,37,40H,9-14,16-18,21,36H2,1-3H3/t26?,27?,30-,31+/m1/s1
• InChIKey: HJRNEPHVZQTZAC-OJDDDSAVSA-N
• XLogP: 5.81
• TPSA: 120.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.76
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate?

The IUPAC name of [(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate (CID 163134408) is [(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate.

What is the SMILES notation for [(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate?

The canonical SMILES for [(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate is COc1cc(CC[C@H](C[C@H](CC2CCC(Cc3ccccc3)CC2)OC(C)=O)OC(C)=O)c(C2=CCNC(N)=C2)cc1O.

What is the InChIKey of [(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate?

The InChIKey is HJRNEPHVZQTZAC-OJDDDSAVSA-N. The full InChI is InChI=1S/C35H46N2O6/c1-23(38)42-30(14-13-28-19-34(41-3)33(40)22-32(28)29-15-16-37-35(36)20-29)21-31(43-24(2)39)18-27-11-9-26(10-12-27)17-25-7-5-4-6-8-25/h4-8,15,19-20,22,26-27,30-31,37,40H,9-14,16-18,21,36H2,1-3H3/t26?,27?,30-,31+/m1/s1.

What are the key properties of [(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate?

[(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate has a molecular weight of 590.76 g/mol, XLogP of 5.81, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-acetyloxy-1-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-6-(4-benzylcyclohexyl)hexan-3-yl] acetate is sourced from PubChem (CID 163134408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).