[(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

C46H69N3O10S2 — CID 162823391

About [(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

[(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (PubChem CID 162823391) has the molecular formula C46H69N3O10S2 and a molecular weight of 888.20 g/mol. Its IUPAC name is [(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

Molecular Properties

• Compound Name: [(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
• PubChem CID: 162823391
• Molecular Formula: C46H69N3O10S2
• Molecular Weight: 888.20 g/mol
• Exact Mass: 887.44
• IUPAC Name: [(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
• SMILES: CN[C@@H]1[C@H](O)[C@H]2C=C[C@H]1SSC[C@@](C)(O)CC[C@@H]([C@H](C[C@@H](OC(=O)[C@]13CCCC[C@H]1CCC(=O)N3)C1(Cc3ccc(O)c4c3C[C@@H](CCO)CO4)CCNCC1)OC(C)=O)C2
• 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)/t29-,30-,31+,33+,36+,37-,38-,40+,41-,44+,46+/m1/s1
• InChIKey: FHLURCLFOZKWEL-MQUXOTDJSA-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 [(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The IUPAC name of [(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (CID 162823391) is [(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate.

What is the SMILES notation for [(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The canonical SMILES for [(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is CN[C@@H]1[C@H](O)[C@H]2C=C[C@H]1SSC[C@@](C)(O)CC[C@@H]([C@H](C[C@@H](OC(=O)[C@]13CCCC[C@H]1CCC(=O)N3)C1(Cc3ccc(O)c4c3C[C@@H](CCO)CO4)CCNCC1)OC(C)=O)C2.

What is the InChIKey of [(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The InChIKey is FHLURCLFOZKWEL-MQUXOTDJSA-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)/t29-,30-,31+,33+,36+,37-,38-,40+,41-,44+,46+/m1/s1.

What are the key properties of [(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

[(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-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 [(1R,3S)-3-acetyloxy-3-[(1R,5S,8R,10R,13R,14R)-5,14-dihydroxy-5-methyl-13-(methylamino)-2,3-dithiabicyclo[8.2.2]tetradec-11-en-8-yl]-1-[4-[[(3S)-8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is sourced from PubChem (CID 162823391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).