(E)-2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid

C33H49NO10 — CID 10817650

About (E)-2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid

(E)-2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid (PubChem CID 10817650) has the molecular formula C33H49NO10 and a molecular weight of 619.75 g/mol. Its IUPAC name is (E)-2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (E)-2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid
• PubChem CID: 10817650
• Molecular Formula: C33H49NO10
• Molecular Weight: 619.75 g/mol
• Exact Mass: 619.34
• IUPAC Name: (E)-2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(Cc1ccc(O)cc1)C(=O)OC)C(O)(CC(=O)OC)C(=O)O
• InChI: InChI=1S/C33H49NO10/c1-4-5-6-9-12-15-25(35)16-13-10-7-8-11-14-17-27(33(42,32(40)41)23-29(37)43-2)30(38)34-28(31(39)44-3)22-24-18-20-26(36)21-19-24/h14,17-21,27-28,36,42H,4-13,15-16,22-23H2,1-3H3,(H,34,38)(H,40,41)/b17-14+
• InChIKey: AAPZPIJOBIIDFA-SAPNQHFASA-N
• XLogP: 4.41
• TPSA: 176.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.75
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid?

The IUPAC name of (E)-2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid (CID 10817650) is (E)-2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid.

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

The canonical SMILES for (E)-2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid is CCCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(Cc1ccc(O)cc1)C(=O)OC)C(O)(CC(=O)OC)C(=O)O.

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

The InChIKey is AAPZPIJOBIIDFA-SAPNQHFASA-N. The full InChI is InChI=1S/C33H49NO10/c1-4-5-6-9-12-15-25(35)16-13-10-7-8-11-14-17-27(33(42,32(40)41)23-29(37)43-2)30(38)34-28(31(39)44-3)22-24-18-20-26(36)21-19-24/h14,17-21,27-28,36,42H,4-13,15-16,22-23H2,1-3H3,(H,34,38)(H,40,41)/b17-14+.

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

(E)-2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid has a molecular weight of 619.75 g/mol, XLogP of 4.41, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid is sourced from PubChem (CID 10817650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).