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

C32H59N2O7+ — CID 163119344

IUPAC[(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
SMILESCC[C@H](CO)CC[C@@H](C[C@@H](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/t23-,24?,25?,27-,28+,29?,30?,31?,32?/m0/s1
InChIKeyQGVRIQNVXNFSJK-RTHNKVGBSA-O
MW583.83 g/mol
LogP3.18
Rot. Bonds15

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

[(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate (PubChem CID 163119344) has the molecular formula C32H59N2O7+ and a molecular weight of 583.83 g/mol. Its IUPAC name is [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
PubChem CID163119344
Molecular FormulaC32H59N2O7+
Molecular Weight583.83 g/mol
Exact Mass583.43
IUPAC Name[(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
SMILESCC[C@H](CO)CC[C@@H](C[C@@H](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/t23-,24?,25?,27-,28+,29?,30?,31?,32?/m0/s1
InChIKeyQGVRIQNVXNFSJK-RTHNKVGBSA-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 [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate with MolForge

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Related Compounds

CID 163119012
CID 163119012
CID 163119013
CID 163119013
CID 163119014
CID 163119014
CID 163119015
CID 163119015
CID 163119342
CID 163119342
CID 163119343
CID 163119343
CID 163119345
CID 163119345
CID 163119470
CID 163119470
CID 163119471
CID 163119471
CID 163119472
CID 163119472
CID 163119473
CID 163119473
CID 163122825
CID 163122825

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
The IUPAC name of [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate (CID 163119344) is [(3R,5S,8S)-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 [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
The canonical SMILES for [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate is CC[C@H](CO)CC[C@@H](C[C@@H](CCC1CC(OC2CCCCC2)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)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
The InChIKey is QGVRIQNVXNFSJK-RTHNKVGBSA-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/t23-,24?,25?,27-,28+,29?,30?,31?,32?/m0/s1.
What are the key properties of [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-1-ium-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
[(3R,5S,8S)-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 [(3R,5S,8S)-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 163119344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).