ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate

C37H44F3NO7S — CID 158138500

About ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate

ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate (PubChem CID 158138500) has the molecular formula C37H44F3NO7S and a molecular weight of 703.82 g/mol. Its IUPAC name is ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate.

Molecular Properties

• Compound Name: ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate
• PubChem CID: 158138500
• Molecular Formula: C37H44F3NO7S
• Molecular Weight: 703.82 g/mol
• Exact Mass: 703.28
• IUPAC Name: ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate
• SMILES: CC.CC[C@@H](C1=C(O)C[C@@](CCCCC(=O)OC)(CCc2ccccc2)OC1=O)c1cccc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)c1
• InChI: InChI=1S/C35H38F3NO7S.C2H6/c1-3-28(26-13-9-12-25(20-26)23-47(43,44)30-16-15-27(22-39-30)35(36,37)38)32-29(40)21-34(46-33(32)42,18-8-7-14-31(41)45-2)19-17-24-10-5-4-6-11-24;1-2/h4-6,9-13,15-16,20,22,28,40H,3,7-8,14,17-19,21,23H2,1-2H3;1-2H3/t28-,34-;/m1./s1
• InChIKey: FTQNICVJNHFDHU-DGTJRYRFSA-N
• XLogP: 8.46
• TPSA: 119.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.82
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate?

The IUPAC name of ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate (CID 158138500) is ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate.

What is the SMILES notation for ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate?

The canonical SMILES for ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate is CC.CC[C@@H](C1=C(O)C[C@@](CCCCC(=O)OC)(CCc2ccccc2)OC1=O)c1cccc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)c1.

What is the InChIKey of ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate?

The InChIKey is FTQNICVJNHFDHU-DGTJRYRFSA-N. The full InChI is InChI=1S/C35H38F3NO7S.C2H6/c1-3-28(26-13-9-12-25(20-26)23-47(43,44)30-16-15-27(22-39-30)35(36,37)38)32-29(40)21-34(46-33(32)42,18-8-7-14-31(41)45-2)19-17-24-10-5-4-6-11-24;1-2/h4-6,9-13,15-16,20,22,28,40H,3,7-8,14,17-19,21,23H2,1-2H3;1-2H3/t28-,34-;/m1./s1.

What are the key properties of ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate?

ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate has a molecular weight of 703.82 g/mol, XLogP of 8.46, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 5-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-5-[(1R)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfonylmethyl]phenyl]propyl]-3H-pyran-2-yl]pentanoate is sourced from PubChem (CID 158138500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).