[(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate

C26H49N2O6+ — CID 163169062

IUPAC[(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate
SMILESCCCCC[C@@H](C[C@@H](CCC1CC(OC)C(O)CC1C1CC[NH2+]C(N)C1)OC(C)=O)OC(C)=O
InChIInChI=1S/C26H48N2O6/c1-5-6-7-8-21(33-17(2)29)15-22(34-18(3)30)10-9-19-13-25(32-4)24(31)16-23(19)20-11-12-28-26(27)14-20/h19-26,28,31H,5-16,27H2,1-4H3/p+1/t19?,20?,21-,22+,23?,24?,25?,26?/m0/s1
InChIKeyUKFCKUSEWNQQPV-PAEWNJKESA-O
MW485.69 g/mol
LogP2.26
Rot. Bonds13

About [(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate

[(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate (PubChem CID 163169062) has the molecular formula C26H49N2O6+ and a molecular weight of 485.69 g/mol. Its IUPAC name is [(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate
PubChem CID163169062
Molecular FormulaC26H49N2O6+
Molecular Weight485.69 g/mol
Exact Mass485.36
IUPAC Name[(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate
SMILESCCCCC[C@@H](C[C@@H](CCC1CC(OC)C(O)CC1C1CC[NH2+]C(N)C1)OC(C)=O)OC(C)=O
InChIInChI=1S/C26H48N2O6/c1-5-6-7-8-21(33-17(2)29)15-22(34-18(3)30)10-9-19-13-25(32-4)24(31)16-23(19)20-11-12-28-26(27)14-20/h19-26,28,31H,5-16,27H2,1-4H3/p+1/t19?,20?,21-,22+,23?,24?,25?,26?/m0/s1
InChIKeyUKFCKUSEWNQQPV-PAEWNJKESA-O
XLogP2.26
TPSA124.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.69
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-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

Related Compounds

[1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate
CID 163155954
[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
[5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
CID 163119013
[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate
CID 163127780
[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate
CID 163119471
[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-hydroxycyclooctyl]pentan-3-yl] acetate
CID 163155957
[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(5-hydroxy-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl)pentan-3-yl] acetate
CID 163173315
[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3R)-3-(2-hydroxyethyl)cyclooctyl]pentan-3-yl] acetate
CID 163129747
[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(10-hydroxy-7-methoxy-2-propan-2-yl-12-tricyclo[7.4.2.04,15]pentadecanyl)pentan-3-yl] acetate
CID 163130096
(3R,5R)-3,5-diacetyloxyhexacosanoic acid
CID 102203179
2-[1-[[5-(3-acetyloxy-5-hydroxydecyl)-3-cyclopentyloxy-2-hydroxycyclohexyl]methyl]-3-[(2-aminopiperidin-1-ium-4-yl)methyl]-5-oxopyrrolidin-3-yl]ethyl-(diaminomethylidene)azanium
CID 163149880
20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate
CID 163166830

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate?
The IUPAC name of [(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate (CID 163169062) is [(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate.
What is the SMILES notation for [(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate?
The canonical SMILES for [(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate is CCCCC[C@@H](C[C@@H](CCC1CC(OC)C(O)CC1C1CC[NH2+]C(N)C1)OC(C)=O)OC(C)=O.
What is the InChIKey of [(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate?
The InChIKey is UKFCKUSEWNQQPV-PAEWNJKESA-O. The full InChI is InChI=1S/C26H48N2O6/c1-5-6-7-8-21(33-17(2)29)15-22(34-18(3)30)10-9-19-13-25(32-4)24(31)16-23(19)20-11-12-28-26(27)14-20/h19-26,28,31H,5-16,27H2,1-4H3/p+1/t19?,20?,21-,22+,23?,24?,25?,26?/m0/s1.
What are the key properties of [(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate?
[(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate has a molecular weight of 485.69 g/mol, XLogP of 2.26, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate is sourced from PubChem (CID 163169062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).