[3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

C43H64N2O9 — CID 162825008

IUPAC[3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
SMILESCC(=O)OC(CCCC(C)O)CC(OC(=O)C12CCCCC1CCC(=O)N2)C1(C2CCC3c4c2ccc(O)c4OCC3C2(CO)CCCC2)CCNCC1
InChIInChI=1S/C43H64N2O9/c1-27(47)8-7-10-30(53-28(2)48)24-36(54-40(51)43-19-4-3-9-29(43)11-16-37(50)45-43)42(20-22-44-23-21-42)33-14-12-32-34(41(26-46)17-5-6-18-41)25-52-39-35(49)15-13-31(33)38(32)39/h13,15,27,29-30,32-34,36,44,46-47,49H,3-12,14,16-26H2,1-2H3,(H,45,50)
InChIKeyPRKHEBSINAGTPS-UHFFFAOYSA-N
MW752.99 g/mol
LogP5.91
Rot. Bonds13

About [3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

[3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (PubChem CID 162825008) has the molecular formula C43H64N2O9 and a molecular weight of 752.99 g/mol. Its IUPAC name is [3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

Molecular Properties

Compound Name[3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
PubChem CID162825008
Molecular FormulaC43H64N2O9
Molecular Weight752.99 g/mol
Exact Mass752.46
IUPAC Name[3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
SMILESCC(=O)OC(CCCC(C)O)CC(OC(=O)C12CCCCC1CCC(=O)N2)C1(C2CCC3c4c2ccc(O)c4OCC3C2(CO)CCCC2)CCNCC1
InChIInChI=1S/C43H64N2O9/c1-27(47)8-7-10-30(53-28(2)48)24-36(54-40(51)43-19-4-3-9-29(43)11-16-37(50)45-43)42(20-22-44-23-21-42)33-14-12-32-34(41(26-46)17-5-6-18-41)25-52-39-35(49)15-13-31(33)38(32)39/h13,15,27,29-30,32-34,36,44,46-47,49H,3-12,14,16-26H2,1-2H3,(H,45,50)
InChIKeyPRKHEBSINAGTPS-UHFFFAOYSA-N
XLogP5.91
TPSA163.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.99
LogP ≤ 55.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The IUPAC name of [3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (CID 162825008) is [3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.
What is the SMILES notation for [3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The canonical SMILES for [3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is CC(=O)OC(CCCC(C)O)CC(OC(=O)C12CCCCC1CCC(=O)N2)C1(C2CCC3c4c2ccc(O)c4OCC3C2(CO)CCCC2)CCNCC1.
What is the InChIKey of [3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
The InChIKey is PRKHEBSINAGTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N2O9/c1-27(47)8-7-10-30(53-28(2)48)24-36(54-40(51)43-19-4-3-9-29(43)11-16-37(50)45-43)42(20-22-44-23-21-42)33-14-12-32-34(41(26-46)17-5-6-18-41)25-52-39-35(49)15-13-31(33)38(32)39/h13,15,27,29-30,32-34,36,44,46-47,49H,3-12,14,16-26H2,1-2H3,(H,45,50).
What are the key properties of [3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?
[3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate has a molecular weight of 752.99 g/mol, XLogP of 5.91, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-7-hydroxy-1-[4-[12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is sourced from PubChem (CID 162825008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).