[5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate

C32H59N2O7+ — CID 163119342

IUPAC[5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
SMILESCCC(CO)CCC(CC(CCC1CC(OC2CCCCC2)C(O)CC1C1CC[NH2+]C(N)C1)OC(C)=O)OC(C)=O
InChIInChI=1S/C32H58N2O7/c1-4-23(20-35)10-12-27(39-21(2)36)18-28(40-22(3)37)13-11-24-16-31(41-26-8-6-5-7-9-26)30(38)19-29(24)25-14-15-34-32(33)17-25/h23-32,34-35,38H,4-20,33H2,1-3H3/p+1
InChIKeyQGVRIQNVXNFSJK-UHFFFAOYSA-O
MW583.83 g/mol
LogP3.18
Rot. Bonds15

About [5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate

[5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate (PubChem CID 163119342) has the molecular formula C32H59N2O7+ and a molecular weight of 583.83 g/mol. Its IUPAC name is [5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
PubChem CID163119342
Molecular FormulaC32H59N2O7+
Molecular Weight583.83 g/mol
Exact Mass583.43
IUPAC Name[5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
SMILESCCC(CO)CCC(CC(CCC1CC(OC2CCCCC2)C(O)CC1C1CC[NH2+]C(N)C1)OC(C)=O)OC(C)=O
InChIInChI=1S/C32H58N2O7/c1-4-23(20-35)10-12-27(39-21(2)36)18-28(40-22(3)37)13-11-24-16-31(41-26-8-6-5-7-9-26)30(38)19-29(24)25-14-15-34-32(33)17-25/h23-32,34-35,38H,4-20,33H2,1-3H3/p+1
InChIKeyQGVRIQNVXNFSJK-UHFFFAOYSA-O
XLogP3.18
TPSA144.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.83
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
The IUPAC name of [5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate (CID 163119342) is [5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate.
What is the SMILES notation for [5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
The canonical SMILES for [5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate is CCC(CO)CCC(CC(CCC1CC(OC2CCCCC2)C(O)CC1C1CC[NH2+]C(N)C1)OC(C)=O)OC(C)=O.
What is the InChIKey of [5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
The InChIKey is QGVRIQNVXNFSJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H58N2O7/c1-4-23(20-35)10-12-27(39-21(2)36)18-28(40-22(3)37)13-11-24-16-31(41-26-8-6-5-7-9-26)30(38)19-29(24)25-14-15-34-32(33)17-25/h23-32,34-35,38H,4-20,33H2,1-3H3/p+1.
What are the key properties of [5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
[5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate has a molecular weight of 583.83 g/mol, XLogP of 3.18, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate is sourced from PubChem (CID 163119342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).