[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate

C46H65NO15 — CID 11216730

About [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate

[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate (PubChem CID 11216730) has the molecular formula C46H65NO15 and a molecular weight of 872.02 g/mol. Its IUPAC name is [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
• PubChem CID: 11216730
• Molecular Formula: C46H65NO15
• Molecular Weight: 872.02 g/mol
• Exact Mass: 871.44
• IUPAC Name: [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
• SMILES: CC(=O)O[C@@]1([C@@H]2/C(C)=C(/OC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)C3=C(C)[C@@H](O)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)CO[C@@H]1CCOC(=O)C(C)(C)C
• InChI: InChI=1S/C46H65NO15/c1-24(2)21-29(47-41(55)62-43(9,10)11)34(50)39(53)59-36-26(4)33(45(61-27(5)48)23-58-31(45)19-20-57-40(54)42(6,7)8)37(60-38(52)28-17-15-14-16-18-28)46(56)22-30(49)25(3)32(35(36)51)44(46,12)13/h14-18,24,29-31,33-34,37,49-50,56H,19-23H2,1-13H3,(H,47,55)/b36-26+/t29-,30+,31-,33-,34+,37+,45+,46-/m1/s1
• InChIKey: QRPNUEXNPVLVJX-YYDIKNNXSA-N
• XLogP: 5.05
• TPSA: 230.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.02
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?

The IUPAC name of [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate (CID 11216730) is [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?

The canonical SMILES for [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate is CC(=O)O[C@@]1([C@@H]2/C(C)=C(/OC(=O)[C@@H](O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)C3=C(C)[C@@H](O)C[C@@](O)([C@H]2OC(=O)c2ccccc2)C3(C)C)CO[C@@H]1CCOC(=O)C(C)(C)C.

What is the InChIKey of [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?

The InChIKey is QRPNUEXNPVLVJX-YYDIKNNXSA-N. The full InChI is InChI=1S/C46H65NO15/c1-24(2)21-29(47-41(55)62-43(9,10)11)34(50)39(53)59-36-26(4)33(45(61-27(5)48)23-58-31(45)19-20-57-40(54)42(6,7)8)37(60-38(52)28-17-15-14-16-18-28)46(56)22-30(49)25(3)32(35(36)51)44(46,12)13/h14-18,24,29-31,33-34,37,49-50,56H,19-23H2,1-13H3,(H,47,55)/b36-26+/t29-,30+,31-,33-,34+,37+,45+,46-/m1/s1.

What are the key properties of [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate?

[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate has a molecular weight of 872.02 g/mol, XLogP of 5.05, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-[2-(2,2-dimethylpropanoyloxy)ethyl]oxetan-3-yl]-1,9-dihydroxy-5-[(2S,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate is sourced from PubChem (CID 11216730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).