[(1S,2S,3R,4E,9S)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-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

C43H59NO15 — CID 11366391

About [(1S,2S,3R,4E,9S)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-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)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-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 11366391) has the molecular formula C43H59NO15 and a molecular weight of 829.94 g/mol. Its IUPAC name is [(1S,2S,3R,4E,9S)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-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)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-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: 11366391
• Molecular Formula: C43H59NO15
• Molecular Weight: 829.94 g/mol
• Exact Mass: 829.39
• IUPAC Name: [(1S,2S,3R,4E,9S)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-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/C1=C(\C)[C@@H]([C@]2(OC(C)=O)CO[C@@H]2CCO)[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C(C1=O)C2(C)C
• InChI: InChI=1S/C43H59NO15/c1-22(2)19-28(44-39(52)59-40(7,8)9)33(48)38(51)56-29-20-43(53)36(57-37(50)27-15-13-12-14-16-27)32(42(58-26(6)47)21-54-30(42)17-18-45)24(4)35(55-25(5)46)34(49)31(23(29)3)41(43,10)11/h12-16,22,28-30,32-33,36,45,48,53H,17-21H2,1-11H3,(H,44,52)/b35-24+/t28-,29-,30+,32+,33+,36-,42-,43+/m0/s1
• InChIKey: GADHKUIBBBTEKU-TVOQDSAMSA-N
• XLogP: 4.02
• TPSA: 230.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.94
LogP ≤ 5	4.02
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)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-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)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-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 11366391) is [(1S,2S,3R,4E,9S)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-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)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-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)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-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/C1=C(\C)[C@@H]([C@]2(OC(C)=O)CO[C@@H]2CCO)[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C(C1=O)C2(C)C.

What is the InChIKey of [(1S,2S,3R,4E,9S)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-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 GADHKUIBBBTEKU-TVOQDSAMSA-N. The full InChI is InChI=1S/C43H59NO15/c1-22(2)19-28(44-39(52)59-40(7,8)9)33(48)38(51)56-29-20-43(53)36(57-37(50)27-15-13-12-14-16-27)32(42(58-26(6)47)21-54-30(42)17-18-45)24(4)35(55-25(5)46)34(49)31(23(29)3)41(43,10)11/h12-16,22,28-30,32-33,36,45,48,53H,17-21H2,1-11H3,(H,44,52)/b35-24+/t28-,29-,30+,32+,33+,36-,42-,43+/m0/s1.

What are the key properties of [(1S,2S,3R,4E,9S)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-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)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-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 829.94 g/mol, XLogP of 4.02, 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)-5-acetyloxy-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-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 11366391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).