(E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid

C45H59NO12 — CID 118157145

About (E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid

(E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid (PubChem CID 118157145) has the molecular formula C45H59NO12 and a molecular weight of 805.96 g/mol. Its IUPAC name is (E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
• PubChem CID: 118157145
• Molecular Formula: C45H59NO12
• Molecular Weight: 805.96 g/mol
• Exact Mass: 805.40
• IUPAC Name: (E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCc2ccc(OC(C)=O)cc2)C(=O)O)C(=O)OC)cc1
• InChI: InChI=1S/C45H59NO12/c1-5-7-9-12-15-18-36(48)19-16-13-10-11-14-17-20-39(42(50)46-40(43(51)55-4)30-34-21-25-37(26-22-34)56-29-8-6-2)45(54,44(52)53)31-41(49)57-32-35-23-27-38(28-24-35)58-33(3)47/h17,20-28,39-40,54H,5,7,9-16,18-19,29-32H2,1-4H3,(H,46,50)(H,52,53)/b20-17+/t39-,40+,45+/m1/s1
• InChIKey: LAPSMQOIWVFPIF-DXLFVCEGSA-N
• XLogP: 6.61
• TPSA: 191.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.96
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid?

The IUPAC name of (E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid (CID 118157145) is (E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid.

What is the SMILES notation for (E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid?

The canonical SMILES for (E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCc2ccc(OC(C)=O)cc2)C(=O)O)C(=O)OC)cc1.

What is the InChIKey of (E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid?

The InChIKey is LAPSMQOIWVFPIF-DXLFVCEGSA-N. The full InChI is InChI=1S/C45H59NO12/c1-5-7-9-12-15-18-36(48)19-16-13-10-11-14-17-20-39(42(50)46-40(43(51)55-4)30-34-21-25-37(26-22-34)56-29-8-6-2)45(54,44(52)53)31-41(49)57-32-35-23-27-38(28-24-35)58-33(3)47/h17,20-28,39-40,54H,5,7,9-16,18-19,29-32H2,1-4H3,(H,46,50)(H,52,53)/b20-17+/t39-,40+,45+/m1/s1.

What are the key properties of (E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid?

(E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid has a molecular weight of 805.96 g/mol, XLogP of 6.61, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-2-[2-[(4-acetyloxyphenyl)methoxy]-2-oxoethyl]-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoic acid is sourced from PubChem (CID 118157145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).