[(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate

C30H42N2O7 — CID 162794864

About [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate

[(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate (PubChem CID 162794864) has the molecular formula C30H42N2O7 and a molecular weight of 542.67 g/mol. Its IUPAC name is [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
• PubChem CID: 162794864
• Molecular Formula: C30H42N2O7
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.30
• IUPAC Name: [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
• SMILES: COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@H]2CCCCC[C@@H](CO)C2)OC(C)=O)c(-c2ccnc(N)c2)cc1O
• InChI: InChI=1S/C30H42N2O7/c1-19(34)38-25(16-28(39-20(2)35)24-8-6-4-5-7-21(13-24)18-33)10-9-22-14-29(37-3)27(36)17-26(22)23-11-12-32-30(31)15-23/h11-12,14-15,17,21,24-25,28,33,36H,4-10,13,16,18H2,1-3H3,(H2,31,32)/t21-,24+,25-,28-/m1/s1
• InChIKey: BHOILOSWABPXEA-UWQCJCJPSA-N
• XLogP: 4.81
• TPSA: 141.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?

The IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate (CID 162794864) is [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate.

What is the SMILES notation for [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?

The canonical SMILES for [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate is COc1cc(CC[C@H](C[C@@H](OC(C)=O)[C@H]2CCCCC[C@@H](CO)C2)OC(C)=O)c(-c2ccnc(N)c2)cc1O.

What is the InChIKey of [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?

The InChIKey is BHOILOSWABPXEA-UWQCJCJPSA-N. The full InChI is InChI=1S/C30H42N2O7/c1-19(34)38-25(16-28(39-20(2)35)24-8-6-4-5-7-21(13-24)18-33)10-9-22-14-29(37-3)27(36)17-26(22)23-11-12-32-30(31)15-23/h11-12,14-15,17,21,24-25,28,33,36H,4-10,13,16,18H2,1-3H3,(H2,31,32)/t21-,24+,25-,28-/m1/s1.

What are the key properties of [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?

[(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate has a molecular weight of 542.67 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-1-acetyloxy-5-[2-(2-amino-4-pyridinyl)-4-hydroxy-5-methoxyphenyl]-1-[(1S,3R)-3-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate is sourced from PubChem (CID 162794864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).