(E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid

C40H65NO9 — CID 118157393

About (E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid

(E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid (PubChem CID 118157393) has the molecular formula C40H65NO9 and a molecular weight of 703.96 g/mol. Its IUPAC name is (E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid
• PubChem CID: 118157393
• Molecular Formula: C40H65NO9
• Molecular Weight: 703.96 g/mol
• Exact Mass: 703.47
• IUPAC Name: (E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@@](C(N)=O)([C@H](Cc1ccc(OCCCC)cc1)C(=O)O)[C@@](O)(CCOC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H65NO9/c1-7-9-11-14-17-20-32(42)21-18-15-12-13-16-19-26-39(36(41)45,40(47,27-29-48-6)37(46)50-38(3,4)5)34(35(43)44)30-31-22-24-33(25-23-31)49-28-10-8-2/h19,22-26,34,47H,7-18,20-21,27-30H2,1-6H3,(H2,41,45)(H,43,44)/b26-19+/t34-,39+,40-/m1/s1
• InChIKey: HISCWKKDIHOZQA-GSRPOIKASA-N
• XLogP: 7.52
• TPSA: 162.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.96
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid?

The IUPAC name of (E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid (CID 118157393) is (E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid.

What is the SMILES notation for (E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid?

The canonical SMILES for (E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@@](C(N)=O)([C@H](Cc1ccc(OCCCC)cc1)C(=O)O)[C@@](O)(CCOC)C(=O)OC(C)(C)C.

What is the InChIKey of (E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid?

The InChIKey is HISCWKKDIHOZQA-GSRPOIKASA-N. The full InChI is InChI=1S/C40H65NO9/c1-7-9-11-14-17-20-32(42)21-18-15-12-13-16-19-26-39(36(41)45,40(47,27-29-48-6)37(46)50-38(3,4)5)34(35(43)44)30-31-22-24-33(25-23-31)49-28-10-8-2/h19,22-26,34,47H,7-18,20-21,27-30H2,1-6H3,(H2,41,45)(H,43,44)/b26-19+/t34-,39+,40-/m1/s1.

What are the key properties of (E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid?

(E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid has a molecular weight of 703.96 g/mol, XLogP of 7.52, 28 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3R)-2-[(4-butoxyphenyl)methyl]-3-carbamoyl-3-[(2S)-2-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-12-oxononadec-4-enoic acid is sourced from PubChem (CID 118157393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).