[3-acetyloxy-3-[5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

C46H69N3O10S2 — CID 162823390

About [3-acetyloxy-3-[5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

[3-acetyloxy-3-[5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (PubChem CID 162823390) has the molecular formula C46H69N3O10S2 and a molecular weight of 888.20 g/mol. Its IUPAC name is [3-acetyloxy-3-[5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

Molecular Properties

• Compound Name: [3-acetyloxy-3-[5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
• PubChem CID: 162823390
• Molecular Formula: C46H69N3O10S2
• Molecular Weight: 888.20 g/mol
• Exact Mass: 887.44
• IUPAC Name: [3-acetyloxy-3-[5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
• SMILES: CNC1C2C=CC(CC(C(CC(OC(=O)C34CCCCC3CCC(=O)N4)C3(Cc4ccc(O)c5c4CC(CCO)CO5)CCNCC3)OC(C)=O)CCC(C)(O)CSS2)C1O
• InChI: InChI=1S/C46H69N3O10S2/c1-28(51)58-36(30-13-16-44(2,56)27-60-61-37-11-8-31(23-30)41(54)40(37)47-3)24-38(59-43(55)46-15-5-4-6-33(46)9-12-39(53)49-46)45(17-19-48-20-18-45)25-32-7-10-35(52)42-34(32)22-29(14-21-50)26-57-42/h7-8,10-11,29-31,33,36-38,40-41,47-48,50,52,54,56H,4-6,9,12-27H2,1-3H3,(H,49,53)
• InChIKey: FHLURCLFOZKWEL-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 195.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.20
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-3-[5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The IUPAC name of [3-acetyloxy-3-[5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (CID 162823390) is [3-acetyloxy-3-[5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

What is the SMILES notation for [3-acetyloxy-3-[5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The canonical SMILES for [3-acetyloxy-3-[5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is CNC1C2C=CC(CC(C(CC(OC(=O)C34CCCCC3CCC(=O)N4)C3(Cc4ccc(O)c5c4CC(CCO)CO5)CCNCC3)OC(C)=O)CCC(C)(O)CSS2)C1O.

What is the InChIKey of [3-acetyloxy-3-[5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The InChIKey is FHLURCLFOZKWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H69N3O10S2/c1-28(51)58-36(30-13-16-44(2,56)27-60-61-37-11-8-31(23-30)41(54)40(37)47-3)24-38(59-43(55)46-15-5-4-6-33(46)9-12-39(53)49-46)45(17-19-48-20-18-45)25-32-7-10-35(52)42-34(32)22-29(14-21-50)26-57-42/h7-8,10-11,29-31,33,36-38,40-41,47-48,50,52,54,56H,4-6,9,12-27H2,1-3H3,(H,49,53).

What are the key properties of [3-acetyloxy-3-[5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

[3-acetyloxy-3-[5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate has a molecular weight of 888.20 g/mol, XLogP of 4.75, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-3-[5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is sourced from PubChem (CID 162823390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).