[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate

C32H59N2O8+ — CID 163153388

IUPAC[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
SMILESCOC1CC(CC[C@H](C[C@@H](OC(C)=O)[C@@H]2C[C@@H](CCO)CCC[C@@H](CO)C2)OC(C)=O)C(C2CC[NH2+]C(N)C2)CC1O
InChIInChI=1S/C32H58N2O8/c1-20(37)41-27(8-7-24-15-31(40-3)29(39)18-28(24)25-9-11-34-32(33)16-25)17-30(42-21(2)38)26-13-22(10-12-35)5-4-6-23(14-26)19-36/h22-32,34-36,39H,4-19,33H2,1-3H3/p+1/t22-,23-,24?,25?,26-,27-,28?,29?,30-,31?,32?/m1/s1
InChIKeyKYACNVMWUZAYOG-QQPLBUGRSA-O
MW599.83 g/mol
LogP1.87
Rot. Bonds13

About [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate

[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate (PubChem CID 163153388) has the molecular formula C32H59N2O8+ and a molecular weight of 599.83 g/mol. Its IUPAC name is [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
PubChem CID163153388
Molecular FormulaC32H59N2O8+
Molecular Weight599.83 g/mol
Exact Mass599.43
IUPAC Name[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
SMILESCOC1CC(CC[C@H](C[C@@H](OC(C)=O)[C@@H]2C[C@@H](CCO)CCC[C@@H](CO)C2)OC(C)=O)C(C2CC[NH2+]C(N)C2)CC1O
InChIInChI=1S/C32H58N2O8/c1-20(37)41-27(8-7-24-15-31(40-3)29(39)18-28(24)25-9-11-34-32(33)16-25)17-30(42-21(2)38)26-13-22(10-12-35)5-4-6-23(14-26)19-36/h22-32,34-36,39H,4-19,33H2,1-3H3/p+1/t22-,23-,24?,25?,26-,27-,28?,29?,30-,31?,32?/m1/s1
InChIKeyKYACNVMWUZAYOG-QQPLBUGRSA-O
XLogP1.87
TPSA165.15 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.83
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate with MolForge

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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
[(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-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
[(3R,5S)-3-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]decan-5-yl] acetate
CID 163169062
[1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-cyclooctylpentan-3-yl] acetate
CID 163127780
[(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-(2-bicyclo[3.3.1]nonanyl)pentan-3-yl] acetate
CID 163119471
[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
[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
[5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
CID 163119013
[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-4-yl)-4-hydroxy-5-(2-hydroxyethoxy)cyclohexyl]-1-[(1R,3R,5R,6S,7R,10S)-5-hydroxy-6-(2-methoxyethyl)-10-propan-2-yl-3-bicyclo[5.3.1]undecanyl]pentan-3-yl] acetate
CID 163127593
[1-acetyloxy-5-[2-(6-amino-1,2-dihydropyridin-4-yl)-4-hydroxy-5-methoxyphenyl]-1-[3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate
CID 163128756

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?
The IUPAC name of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate (CID 163153388) is [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate.
What is the SMILES notation for [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?
The canonical SMILES for [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate is COC1CC(CC[C@H](C[C@@H](OC(C)=O)[C@@H]2C[C@@H](CCO)CCC[C@@H](CO)C2)OC(C)=O)C(C2CC[NH2+]C(N)C2)CC1O.
What is the InChIKey of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?
The InChIKey is KYACNVMWUZAYOG-QQPLBUGRSA-O. The full InChI is InChI=1S/C32H58N2O8/c1-20(37)41-27(8-7-24-15-31(40-3)29(39)18-28(24)25-9-11-34-32(33)16-25)17-30(42-21(2)38)26-13-22(10-12-35)5-4-6-23(14-26)19-36/h22-32,34-36,39H,4-19,33H2,1-3H3/p+1/t22-,23-,24?,25?,26-,27-,28?,29?,30-,31?,32?/m1/s1.
What are the key properties of [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate?
[(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate has a molecular weight of 599.83 g/mol, XLogP of 1.87, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-[(1R,3S,7R)-3-(2-hydroxyethyl)-7-(hydroxymethyl)cyclooctyl]pentan-3-yl] acetate is sourced from PubChem (CID 163153388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).