[(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-5-methylhexanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate

C42H59NO13 — CID 10581110

About [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-5-methylhexanoyl]oxy-1,5-dihydroxy-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-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-5-methylhexanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate (PubChem CID 10581110) has the molecular formula C42H59NO13 and a molecular weight of 785.93 g/mol. Its IUPAC name is [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-5-methylhexanoyl]oxy-1,5-dihydroxy-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-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-5-methylhexanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
• PubChem CID: 10581110
• Molecular Formula: C42H59NO13
• Molecular Weight: 785.93 g/mol
• Exact Mass: 785.40
• IUPAC Name: [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-5-methylhexanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate
• SMILES: CCCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]([C@]3(OC(C)=O)CO[C@@H]3CCO)/C(C)=C(/O)C(=O)C(=C1C)C2(C)C
• InChI: InChI=1S/C42H59NO13/c1-9-10-12-17-31(46)43-28(20-23(2)3)35(48)39(51)54-29-21-42(52)37(55-38(50)27-15-13-11-14-16-27)33(41(56-26(6)45)22-53-30(41)18-19-44)25(5)34(47)36(49)32(24(29)4)40(42,7)8/h11,13-16,23,28-30,33,35,37,44,47-48,52H,9-10,12,17-22H2,1-8H3,(H,43,46)/b34-25+/t28-,29-,30+,33+,35+,37-,41-,42+/m0/s1
• InChIKey: BGLHZFDUJAMBIK-HDDBMJEDSA-N
• XLogP: 4.19
• TPSA: 215.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.93
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-5-methylhexanoyl]oxy-1,5-dihydroxy-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-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-5-methylhexanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate (CID 10581110) is [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-5-methylhexanoyl]oxy-1,5-dihydroxy-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-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-5-methylhexanoyl]oxy-1,5-dihydroxy-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-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-5-methylhexanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate is CCCCCC(=O)N[C@@H](CC(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]([C@]3(OC(C)=O)CO[C@@H]3CCO)/C(C)=C(/O)C(=O)C(=C1C)C2(C)C.

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

The InChIKey is BGLHZFDUJAMBIK-HDDBMJEDSA-N. The full InChI is InChI=1S/C42H59NO13/c1-9-10-12-17-31(46)43-28(20-23(2)3)35(48)39(51)54-29-21-42(52)37(55-38(50)27-15-13-11-14-16-27)33(41(56-26(6)45)22-53-30(41)18-19-44)25(5)34(47)36(49)32(24(29)4)40(42,7)8/h11,13-16,23,28-30,33,35,37,44,47-48,52H,9-10,12,17-22H2,1-8H3,(H,43,46)/b34-25+/t28-,29-,30+,33+,35+,37-,41-,42+/m0/s1.

What are the key properties of [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-5-methylhexanoyl]oxy-1,5-dihydroxy-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-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-5-methylhexanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate has a molecular weight of 785.93 g/mol, XLogP of 4.19, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4E,9S)-3-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(hexanoylamino)-2-hydroxy-5-methylhexanoyl]oxy-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxo-2-bicyclo[5.3.1]undeca-4,7-dienyl] benzoate is sourced from PubChem (CID 10581110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).