[1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate

C35H63N2O7+ — CID 163173314

About [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate

[1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate (PubChem CID 163173314) has the molecular formula C35H63N2O7+ and a molecular weight of 623.90 g/mol. Its IUPAC name is [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate.

Molecular Properties

• Compound Name: [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate
• PubChem CID: 163173314
• Molecular Formula: C35H63N2O7+
• Molecular Weight: 623.90 g/mol
• Exact Mass: 623.46
• IUPAC Name: [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate
• SMILES: COC1CC(CCC(CC(OC(C)=O)C2CC(O)CC3CCC(C(C)C)C(C3)C2)OC(C)=O)C(C2CC[NH2+]C(N)C2)CC1O
• InChI: InChI=1S/C35H62N2O7/c1-20(2)30-9-6-23-12-26(30)14-27(15-28(40)13-23)33(44-22(4)39)18-29(43-21(3)38)8-7-24-16-34(42-5)32(41)19-31(24)25-10-11-37-35(36)17-25/h20,23-35,37,40-41H,6-19,36H2,1-5H3/p+1
• InChIKey: LRDUYLURLVQTSD-UHFFFAOYSA-O
• XLogP: 3.53
• TPSA: 144.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.90
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate?

The IUPAC name of [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate (CID 163173314) is [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate.

What is the SMILES notation for [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate?

The canonical SMILES for [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate is COC1CC(CCC(CC(OC(C)=O)C2CC(O)CC3CCC(C(C)C)C(C3)C2)OC(C)=O)C(C2CC[NH2+]C(N)C2)CC1O.

What is the InChIKey of [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate?

The InChIKey is LRDUYLURLVQTSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H62N2O7/c1-20(2)30-9-6-23-12-26(30)14-27(15-28(40)13-23)33(44-22(4)39)18-29(43-21(3)38)8-7-24-16-34(42-5)32(41)19-31(24)25-10-11-37-35(36)17-25/h20,23-35,37,40-41H,6-19,36H2,1-5H3/p+1.

What are the key properties of [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate?

[1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate has a molecular weight of 623.90 g/mol, XLogP of 3.53, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate is sourced from PubChem (CID 163173314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).