[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5R,8R)-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] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

C43H64N2O9 — CID 162825009

About [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5R,8R)-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] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5R,8R)-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] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (PubChem CID 162825009) has the molecular formula C43H64N2O9 and a molecular weight of 752.99 g/mol. Its IUPAC name is [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5R,8R)-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] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

Molecular Properties

• Compound Name: [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5R,8R)-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] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
• PubChem CID: 162825009
• Molecular Formula: C43H64N2O9
• Molecular Weight: 752.99 g/mol
• Exact Mass: 752.46
• IUPAC Name: [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5R,8R)-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] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
• SMILES: CC(=O)O[C@H](CCC[C@H](C)O)C[C@@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1([C@@H]2CC[C@H]3c4c2ccc(O)c4OC[C@@H]3C2(CO)CCCC2)CCNCC1
• InChI: 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)/t27-,29+,30+,32+,33+,34-,36+,43+/m0/s1
• InChIKey: PRKHEBSINAGTPS-ATNCLFDVSA-N
• XLogP: 5.91
• TPSA: 163.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.99
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5R,8R)-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] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The IUPAC name of [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5R,8R)-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] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (CID 162825009) is [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5R,8R)-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] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

What is the SMILES notation for [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5R,8R)-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] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The canonical SMILES for [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5R,8R)-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] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is CC(=O)O[C@H](CCC[C@H](C)O)C[C@@H](OC(=O)[C@@]12CCCC[C@@H]1CCC(=O)N2)C1([C@@H]2CC[C@H]3c4c2ccc(O)c4OC[C@@H]3C2(CO)CCCC2)CCNCC1.

What is the InChIKey of [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5R,8R)-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] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The InChIKey is PRKHEBSINAGTPS-ATNCLFDVSA-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)/t27-,29+,30+,32+,33+,34-,36+,43+/m0/s1.

What are the key properties of [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5R,8R)-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] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5R,8R)-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] (4aR,8aR)-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 [(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5R,8R)-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] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is sourced from PubChem (CID 162825009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).