[(1R,3S)-3-acetyloxy-3-[(4R,7R,10S,11S)-4,10-dihydroxy-4-methyl-11-(methylamino)-1,2-dithiacyclododec-7-yl]-1-[4-[(4S,5R,8R)-12-hydroxy-4-(2-hydroxyethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

C46H71N3O10S2 — CID 162823415

About [(1R,3S)-3-acetyloxy-3-[(4R,7R,10S,11S)-4,10-dihydroxy-4-methyl-11-(methylamino)-1,2-dithiacyclododec-7-yl]-1-[4-[(4S,5R,8R)-12-hydroxy-4-(2-hydroxyethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate

[(1R,3S)-3-acetyloxy-3-[(4R,7R,10S,11S)-4,10-dihydroxy-4-methyl-11-(methylamino)-1,2-dithiacyclododec-7-yl]-1-[4-[(4S,5R,8R)-12-hydroxy-4-(2-hydroxyethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (PubChem CID 162823415) has the molecular formula C46H71N3O10S2 and a molecular weight of 890.22 g/mol. Its IUPAC name is [(1R,3S)-3-acetyloxy-3-[(4R,7R,10S,11S)-4,10-dihydroxy-4-methyl-11-(methylamino)-1,2-dithiacyclododec-7-yl]-1-[4-[(4S,5R,8R)-12-hydroxy-4-(2-hydroxyethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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-[(4R,7R,10S,11S)-4,10-dihydroxy-4-methyl-11-(methylamino)-1,2-dithiacyclododec-7-yl]-1-[4-[(4S,5R,8R)-12-hydroxy-4-(2-hydroxyethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
• PubChem CID: 162823415
• Molecular Formula: C46H71N3O10S2
• Molecular Weight: 890.22 g/mol
• Exact Mass: 889.46
• IUPAC Name: [(1R,3S)-3-acetyloxy-3-[(4R,7R,10S,11S)-4,10-dihydroxy-4-methyl-11-(methylamino)-1,2-dithiacyclododec-7-yl]-1-[4-[(4S,5R,8R)-12-hydroxy-4-(2-hydroxyethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
• SMILES: CN[C@@H]1CSSC[C@](C)(O)CC[C@H]([C@H](C[C@@H](OC(=O)[C@]23CCCC[C@H]2CCC(=O)N3)C2([C@@H]3CC[C@H]4c5c3ccc(O)c5OC[C@H]4CCO)CCNCC2)OC(C)=O)CC[C@@H]1O
• InChI: InChI=1S/C46H71N3O10S2/c1-28(51)58-38(29-7-12-36(52)35(47-3)26-60-61-27-44(2,56)18-15-29)24-39(59-43(55)46-17-5-4-6-31(46)8-14-40(54)49-46)45(19-21-48-22-20-45)34-11-9-32-30(16-23-50)25-57-42-37(53)13-10-33(34)41(32)42/h10,13,29-32,34-36,38-39,47-48,50,52-53,56H,4-9,11-12,14-27H2,1-3H3,(H,49,54)/t29-,30-,31+,32-,34-,35-,36+,38+,39-,44-,46+/m1/s1
• InChIKey: LTMFVICKYUJLDI-CVBHPREJSA-N
• XLogP: 5.46
• TPSA: 195.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	890.22
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-acetyloxy-3-[(4R,7R,10S,11S)-4,10-dihydroxy-4-methyl-11-(methylamino)-1,2-dithiacyclododec-7-yl]-1-[4-[(4S,5R,8R)-12-hydroxy-4-(2-hydroxyethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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-[(4R,7R,10S,11S)-4,10-dihydroxy-4-methyl-11-(methylamino)-1,2-dithiacyclododec-7-yl]-1-[4-[(4S,5R,8R)-12-hydroxy-4-(2-hydroxyethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate (CID 162823415) is [(1R,3S)-3-acetyloxy-3-[(4R,7R,10S,11S)-4,10-dihydroxy-4-methyl-11-(methylamino)-1,2-dithiacyclododec-7-yl]-1-[4-[(4S,5R,8R)-12-hydroxy-4-(2-hydroxyethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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-[(4R,7R,10S,11S)-4,10-dihydroxy-4-methyl-11-(methylamino)-1,2-dithiacyclododec-7-yl]-1-[4-[(4S,5R,8R)-12-hydroxy-4-(2-hydroxyethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]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-[(4R,7R,10S,11S)-4,10-dihydroxy-4-methyl-11-(methylamino)-1,2-dithiacyclododec-7-yl]-1-[4-[(4S,5R,8R)-12-hydroxy-4-(2-hydroxyethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is CN[C@@H]1CSSC[C@](C)(O)CC[C@H]([C@H](C[C@@H](OC(=O)[C@]23CCCC[C@H]2CCC(=O)N3)C2([C@@H]3CC[C@H]4c5c3ccc(O)c5OC[C@H]4CCO)CCNCC2)OC(C)=O)CC[C@@H]1O.

What is the InChIKey of [(1R,3S)-3-acetyloxy-3-[(4R,7R,10S,11S)-4,10-dihydroxy-4-methyl-11-(methylamino)-1,2-dithiacyclododec-7-yl]-1-[4-[(4S,5R,8R)-12-hydroxy-4-(2-hydroxyethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

The InChIKey is LTMFVICKYUJLDI-CVBHPREJSA-N. The full InChI is InChI=1S/C46H71N3O10S2/c1-28(51)58-38(29-7-12-36(52)35(47-3)26-60-61-27-44(2,56)18-15-29)24-39(59-43(55)46-17-5-4-6-31(46)8-14-40(54)49-46)45(19-21-48-22-20-45)34-11-9-32-30(16-23-50)25-57-42-37(53)13-10-33(34)41(32)42/h10,13,29-32,34-36,38-39,47-48,50,52-53,56H,4-9,11-12,14-27H2,1-3H3,(H,49,54)/t29-,30-,31+,32-,34-,35-,36+,38+,39-,44-,46+/m1/s1.

What are the key properties of [(1R,3S)-3-acetyloxy-3-[(4R,7R,10S,11S)-4,10-dihydroxy-4-methyl-11-(methylamino)-1,2-dithiacyclododec-7-yl]-1-[4-[(4S,5R,8R)-12-hydroxy-4-(2-hydroxyethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate?

[(1R,3S)-3-acetyloxy-3-[(4R,7R,10S,11S)-4,10-dihydroxy-4-methyl-11-(methylamino)-1,2-dithiacyclododec-7-yl]-1-[4-[(4S,5R,8R)-12-hydroxy-4-(2-hydroxyethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate has a molecular weight of 890.22 g/mol, XLogP of 5.46, 11 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-[(4R,7R,10S,11S)-4,10-dihydroxy-4-methyl-11-(methylamino)-1,2-dithiacyclododec-7-yl]-1-[4-[(4S,5R,8R)-12-hydroxy-4-(2-hydroxyethyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]propyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate is sourced from PubChem (CID 162823415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).