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

C44H63NO14S — CID 90693247

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

[(1S,2S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-5-methoxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-3,8-dienyl] benzoate (PubChem CID 90693247) has the molecular formula C44H63NO14S and a molecular weight of 862.05 g/mol. Its IUPAC name is [(1S,2S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-5-methoxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-3,8-dienyl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-5-methoxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-3,8-dienyl] benzoate
• PubChem CID: 90693247
• Molecular Formula: C44H63NO14S
• Molecular Weight: 862.05 g/mol
• Exact Mass: 861.40
• IUPAC Name: [(1S,2S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-5-methoxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-3,8-dienyl] benzoate
• SMILES: COC1C(=O)C2C(C)=C(OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c3ccccc3)C([C@]3(OC(C)=O)CO[C@@H]3CCOCSC)=C1C)C2(C)C
• InChI: InChI=1S/C44H63NO14S/c1-24(2)20-29(45-40(51)59-41(6,7)8)34(47)39(50)56-30-21-44(52)37(57-38(49)28-16-14-13-15-17-28)33(26(4)36(53-11)35(48)32(25(30)3)42(44,9)10)43(58-27(5)46)22-55-31(43)18-19-54-23-60-12/h13-17,24,29,31-32,34,36-37,47,52H,18-23H2,1-12H3,(H,45,51)/t29-,31+,32?,34+,36?,37-,43-,44+/m0/s1
• InChIKey: VBVKYSOYPHYULX-MUUPEZIUSA-N
• XLogP: 5.45
• TPSA: 202.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.05
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,2S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-5-methoxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-3,8-dienyl] benzoate (CID 90693247) is [(1S,2S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-5-methoxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-3,8-dienyl] benzoate.

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

The canonical SMILES for [(1S,2S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-5-methoxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-3,8-dienyl] benzoate is COC1C(=O)C2C(C)=C(OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c3ccccc3)C([C@]3(OC(C)=O)CO[C@@H]3CCOCSC)=C1C)C2(C)C.

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

The InChIKey is VBVKYSOYPHYULX-MUUPEZIUSA-N. The full InChI is InChI=1S/C44H63NO14S/c1-24(2)20-29(45-40(51)59-41(6,7)8)34(47)39(50)56-30-21-44(52)37(57-38(49)28-16-14-13-15-17-28)33(26(4)36(53-11)35(48)32(25(30)3)42(44,9)10)43(58-27(5)46)22-55-31(43)18-19-54-23-60-12/h13-17,24,29,31-32,34,36-37,47,52H,18-23H2,1-12H3,(H,45,51)/t29-,31+,32?,34+,36?,37-,43-,44+/m0/s1.

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

[(1S,2S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-5-methoxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-3,8-dienyl] benzoate has a molecular weight of 862.05 g/mol, XLogP of 5.45, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-3-[(2R,3S)-3-acetyloxy-2-[2-(methylsulfanylmethoxy)ethyl]oxetan-3-yl]-1-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-5-methoxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-3,8-dienyl] benzoate is sourced from PubChem (CID 90693247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).