2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid

C29H45NO9 — CID 75049731

About 2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid

2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid (PubChem CID 75049731) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is 2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
• PubChem CID: 75049731
• Molecular Formula: C29H45NO9
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.31
• IUPAC Name: 2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
• SMILES: COC(=O)C(C)(O)C(O)(CC(C)CCC=C(C)CCC=C(C)CCCC1=CCN(CC(=O)O)C1=O)C(=O)OC
• InChI: InChI=1S/C29H45NO9/c1-20(10-7-11-21(2)13-9-15-23-16-17-30(25(23)33)19-24(31)32)12-8-14-22(3)18-29(37,27(35)39-6)28(4,36)26(34)38-5/h11-12,16,22,36-37H,7-10,13-15,17-19H2,1-6H3,(H,31,32)
• InChIKey: BXUMMDVJUSSJPJ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 150.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid?

The IUPAC name of 2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid (CID 75049731) is 2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid?

The canonical SMILES for 2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid is COC(=O)C(C)(O)C(O)(CC(C)CCC=C(C)CCC=C(C)CCCC1=CCN(CC(=O)O)C1=O)C(=O)OC.

What is the InChIKey of 2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid?

The InChIKey is BXUMMDVJUSSJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NO9/c1-20(10-7-11-21(2)13-9-15-23-16-17-30(25(23)33)19-24(31)32)12-8-14-22(3)18-29(37,27(35)39-6)28(4,36)26(34)38-5/h11-12,16,22,36-37H,7-10,13-15,17-19H2,1-6H3,(H,31,32).

What are the key properties of 2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid?

2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid has a molecular weight of 551.68 g/mol, XLogP of 3.32, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-4,8-dienyl)-5-oxo-2H-pyrrol-1-yl]acetic acid is sourced from PubChem (CID 75049731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).