[(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate

C40H45NO11 — CID 6709218

About [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate

[(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate (PubChem CID 6709218) has the molecular formula C40H45NO11 and a molecular weight of 715.80 g/mol. Its IUPAC name is [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
• PubChem CID: 6709218
• Molecular Formula: C40H45NO11
• Molecular Weight: 715.80 g/mol
• Exact Mass: 715.30
• IUPAC Name: [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
• SMILES: CO[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](OC(C)=O)C(=O)C=C(C(=O)CCCOC[C@@H](CO)OCc1ccccc1)c1cccc(C)c1
• InChI: InChI=1S/C40H45NO11/c1-27-12-10-17-31(20-27)34(35(44)18-11-19-49-26-33(23-42)50-24-30-15-8-5-9-16-30)22-36(45)37(52-28(2)43)38(48-3)39(46)41-32(25-51-40(41)47)21-29-13-6-4-7-14-29/h4-10,12-17,20,22,32-33,37-38,42H,11,18-19,21,23-26H2,1-3H3/t32-,33-,37+,38-/m1/s1
• InChIKey: JDCSYDASDBVUSV-ADYAKYGJSA-N
• XLogP: 4.43
• TPSA: 154.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.80
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

The IUPAC name of [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate (CID 6709218) is [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate.

What is the SMILES notation for [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

The canonical SMILES for [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate is CO[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](OC(C)=O)C(=O)C=C(C(=O)CCCOC[C@@H](CO)OCc1ccccc1)c1cccc(C)c1.

What is the InChIKey of [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

The InChIKey is JDCSYDASDBVUSV-ADYAKYGJSA-N. The full InChI is InChI=1S/C40H45NO11/c1-27-12-10-17-31(20-27)34(35(44)18-11-19-49-26-33(23-42)50-24-30-15-8-5-9-16-30)22-36(45)37(52-28(2)43)38(48-3)39(46)41-32(25-51-40(41)47)21-29-13-6-4-7-14-29/h4-10,12-17,20,22,32-33,37-38,42H,11,18-19,21,23-26H2,1-3H3/t32-,33-,37+,38-/m1/s1.

What are the key properties of [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate?

[(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate has a molecular weight of 715.80 g/mol, XLogP of 4.43, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate is sourced from PubChem (CID 6709218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).