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

C32H58N2O7 — CID 163119345

IUPAC[(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-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)CC1C1CCNC(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/t23-,24?,25?,27-,28+,29?,30?,31?,32?/m0/s1
InChIKeyQGVRIQNVXNFSJK-RTHNKVGBSA-N
MW582.82 g/mol
LogP4.21
Rot. Bonds15

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

[(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate (PubChem CID 163119345) has the molecular formula C32H58N2O7 and a molecular weight of 582.82 g/mol. Its IUPAC name is [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-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-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate
PubChem CID163119345
Molecular FormulaC32H58N2O7
Molecular Weight582.82 g/mol
Exact Mass582.42
IUPAC Name[(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-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)CC1C1CCNC(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/t23-,24?,25?,27-,28+,29?,30?,31?,32?/m0/s1
InChIKeyQGVRIQNVXNFSJK-RTHNKVGBSA-N
XLogP4.21
TPSA140.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.82
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-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-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate (CID 163119345) is [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-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-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-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)CC1C1CCNC(N)C1)OC(C)=O)OC(C)=O.
What is the InChIKey of [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
The InChIKey is QGVRIQNVXNFSJK-RTHNKVGBSA-N. 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/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-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate?
[(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate has a molecular weight of 582.82 g/mol, XLogP of 4.21, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8S)-5-acetyloxy-1-[2-(2-aminopiperidin-4-yl)-5-cyclohexyloxy-4-hydroxycyclohexyl]-8-(hydroxymethyl)decan-3-yl] acetate is sourced from PubChem (CID 163119345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).