[(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate

C27H51N2O7+ — CID 163119014

IUPAC[(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
SMILESCC[C@H](CO)CC[C@@H](C[C@@H](CCC1CC(OC)C(O)CC1C1CC[NH2+]C(N)C1)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H50N2O7/c1-5-19(16-30)6-8-22(35-17(2)31)14-23(36-18(3)32)9-7-20-12-26(34-4)25(33)15-24(20)21-10-11-29-27(28)13-21/h19-27,29-30,33H,5-16,28H2,1-4H3/p+1/t19-,20?,21?,22-,23+,24?,25?,26?,27?/m0/s1
InChIKeySMKLSACYUPIGCO-JJXPYJRLSA-O
MW515.71 g/mol
LogP1.48
Rot. Bonds14

About [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate

[(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate (PubChem CID 163119014) has the molecular formula C27H51N2O7+ and a molecular weight of 515.71 g/mol. Its IUPAC name is [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
PubChem CID163119014
Molecular FormulaC27H51N2O7+
Molecular Weight515.71 g/mol
Exact Mass515.37
IUPAC Name[(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
SMILESCC[C@H](CO)CC[C@@H](C[C@@H](CCC1CC(OC)C(O)CC1C1CC[NH2+]C(N)C1)OC(C)=O)OC(C)=O
InChIInChI=1S/C27H50N2O7/c1-5-19(16-30)6-8-22(35-17(2)31)14-23(36-18(3)32)9-7-20-12-26(34-4)25(33)15-24(20)21-10-11-29-27(28)13-21/h19-27,29-30,33H,5-16,28H2,1-4H3/p+1/t19-,20?,21?,22-,23+,24?,25?,26?,27?/m0/s1
InChIKeySMKLSACYUPIGCO-JJXPYJRLSA-O
XLogP1.48
TPSA144.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.71
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
The IUPAC name of [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate (CID 163119014) is [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate.
What is the SMILES notation for [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
The canonical SMILES for [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate is CC[C@H](CO)CC[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,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
The InChIKey is SMKLSACYUPIGCO-JJXPYJRLSA-O. The full InChI is InChI=1S/C27H50N2O7/c1-5-19(16-30)6-8-22(35-17(2)31)14-23(36-18(3)32)9-7-20-12-26(34-4)25(33)15-24(20)21-10-11-29-27(28)13-21/h19-27,29-30,33H,5-16,28H2,1-4H3/p+1/t19-,20?,21?,22-,23+,24?,25?,26?,27?/m0/s1.
What are the key properties of [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
[(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate has a molecular weight of 515.71 g/mol, XLogP of 1.48, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate is sourced from PubChem (CID 163119014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).