[(S)-[(1S,2R,4R,6R)-1-acetyloxy-4-hydroxy-7-oxabicyclo[4.2.0]octan-2-yl]-[(1S,5S)-1-hydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-[(1R)-1-hydroxy-2-oxobutyl]-2,2,4-trimethylcyclohex-3-en-1-yl]methyl] benzoate

C42H61NO14 — CID 129014983

About [(S)-[(1S,2R,4R,6R)-1-acetyloxy-4-hydroxy-7-oxabicyclo[4.2.0]octan-2-yl]-[(1S,5S)-1-hydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-[(1R)-1-hydroxy-2-oxobutyl]-2,2,4-trimethylcyclohex-3-en-1-yl]methyl] benzoate

[(S)-[(1S,2R,4R,6R)-1-acetyloxy-4-hydroxy-7-oxabicyclo[4.2.0]octan-2-yl]-[(1S,5S)-1-hydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-[(1R)-1-hydroxy-2-oxobutyl]-2,2,4-trimethylcyclohex-3-en-1-yl]methyl] benzoate (PubChem CID 129014983) has the molecular formula C42H61NO14 and a molecular weight of 803.94 g/mol. Its IUPAC name is [(S)-[(1S,2R,4R,6R)-1-acetyloxy-4-hydroxy-7-oxabicyclo[4.2.0]octan-2-yl]-[(1S,5S)-1-hydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-[(1R)-1-hydroxy-2-oxobutyl]-2,2,4-trimethylcyclohex-3-en-1-yl]methyl] benzoate.

Molecular Properties

• Compound Name: [(S)-[(1S,2R,4R,6R)-1-acetyloxy-4-hydroxy-7-oxabicyclo[4.2.0]octan-2-yl]-[(1S,5S)-1-hydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-[(1R)-1-hydroxy-2-oxobutyl]-2,2,4-trimethylcyclohex-3-en-1-yl]methyl] benzoate
• PubChem CID: 129014983
• Molecular Formula: C42H61NO14
• Molecular Weight: 803.94 g/mol
• Exact Mass: 803.41
• IUPAC Name: [(S)-[(1S,2R,4R,6R)-1-acetyloxy-4-hydroxy-7-oxabicyclo[4.2.0]octan-2-yl]-[(1S,5S)-1-hydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-[(1R)-1-hydroxy-2-oxobutyl]-2,2,4-trimethylcyclohex-3-en-1-yl]methyl] benzoate
• SMILES: CCC(=O)[C@H](O)C1=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c2ccccc2)[C@H]2C[C@@H](O)C[C@H]3OC[C@@]23OC(C)=O)C1(C)C
• InChI: InChI=1S/C42H61NO14/c1-11-29(46)34(48)32-23(4)30(54-37(50)33(47)28(17-22(2)3)43-38(51)57-39(6,7)8)20-42(52,40(32,9)10)35(55-36(49)25-15-13-12-14-16-25)27-18-26(45)19-31-41(27,21-53-31)56-24(5)44/h12-16,22,26-28,30-31,33-35,45,47-48,52H,11,17-21H2,1-10H3,(H,43,51)/t26-,27-,28+,30+,31-,33-,34+,35+,41-,42-/m1/s1
• InChIKey: YPKHKEURLICGIN-OCMNQJONSA-N
• XLogP: 3.71
• TPSA: 224.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.94
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(S)-[(1S,2R,4R,6R)-1-acetyloxy-4-hydroxy-7-oxabicyclo[4.2.0]octan-2-yl]-[(1S,5S)-1-hydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-[(1R)-1-hydroxy-2-oxobutyl]-2,2,4-trimethylcyclohex-3-en-1-yl]methyl] benzoate?

The IUPAC name of [(S)-[(1S,2R,4R,6R)-1-acetyloxy-4-hydroxy-7-oxabicyclo[4.2.0]octan-2-yl]-[(1S,5S)-1-hydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-[(1R)-1-hydroxy-2-oxobutyl]-2,2,4-trimethylcyclohex-3-en-1-yl]methyl] benzoate (CID 129014983) is [(S)-[(1S,2R,4R,6R)-1-acetyloxy-4-hydroxy-7-oxabicyclo[4.2.0]octan-2-yl]-[(1S,5S)-1-hydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-[(1R)-1-hydroxy-2-oxobutyl]-2,2,4-trimethylcyclohex-3-en-1-yl]methyl] benzoate.

What is the SMILES notation for [(S)-[(1S,2R,4R,6R)-1-acetyloxy-4-hydroxy-7-oxabicyclo[4.2.0]octan-2-yl]-[(1S,5S)-1-hydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-[(1R)-1-hydroxy-2-oxobutyl]-2,2,4-trimethylcyclohex-3-en-1-yl]methyl] benzoate?

The canonical SMILES for [(S)-[(1S,2R,4R,6R)-1-acetyloxy-4-hydroxy-7-oxabicyclo[4.2.0]octan-2-yl]-[(1S,5S)-1-hydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-[(1R)-1-hydroxy-2-oxobutyl]-2,2,4-trimethylcyclohex-3-en-1-yl]methyl] benzoate is CCC(=O)[C@H](O)C1=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c2ccccc2)[C@H]2C[C@@H](O)C[C@H]3OC[C@@]23OC(C)=O)C1(C)C.

What is the InChIKey of [(S)-[(1S,2R,4R,6R)-1-acetyloxy-4-hydroxy-7-oxabicyclo[4.2.0]octan-2-yl]-[(1S,5S)-1-hydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-[(1R)-1-hydroxy-2-oxobutyl]-2,2,4-trimethylcyclohex-3-en-1-yl]methyl] benzoate?

The InChIKey is YPKHKEURLICGIN-OCMNQJONSA-N. The full InChI is InChI=1S/C42H61NO14/c1-11-29(46)34(48)32-23(4)30(54-37(50)33(47)28(17-22(2)3)43-38(51)57-39(6,7)8)20-42(52,40(32,9)10)35(55-36(49)25-15-13-12-14-16-25)27-18-26(45)19-31-41(27,21-53-31)56-24(5)44/h12-16,22,26-28,30-31,33-35,45,47-48,52H,11,17-21H2,1-10H3,(H,43,51)/t26-,27-,28+,30+,31-,33-,34+,35+,41-,42-/m1/s1.

What are the key properties of [(S)-[(1S,2R,4R,6R)-1-acetyloxy-4-hydroxy-7-oxabicyclo[4.2.0]octan-2-yl]-[(1S,5S)-1-hydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-[(1R)-1-hydroxy-2-oxobutyl]-2,2,4-trimethylcyclohex-3-en-1-yl]methyl] benzoate?

[(S)-[(1S,2R,4R,6R)-1-acetyloxy-4-hydroxy-7-oxabicyclo[4.2.0]octan-2-yl]-[(1S,5S)-1-hydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-[(1R)-1-hydroxy-2-oxobutyl]-2,2,4-trimethylcyclohex-3-en-1-yl]methyl] benzoate has a molecular weight of 803.94 g/mol, XLogP of 3.71, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[(1S,2R,4R,6R)-1-acetyloxy-4-hydroxy-7-oxabicyclo[4.2.0]octan-2-yl]-[(1S,5S)-1-hydroxy-5-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-[(1R)-1-hydroxy-2-oxobutyl]-2,2,4-trimethylcyclohex-3-en-1-yl]methyl] benzoate is sourced from PubChem (CID 129014983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).