[4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate

C32H45NO10 — CID 158945743

About [4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate

[4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (PubChem CID 158945743) has the molecular formula C32H45NO10 and a molecular weight of 603.71 g/mol. Its IUPAC name is [4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 158945743
• Molecular Formula: C32H45NO10
• Molecular Weight: 603.71 g/mol
• Exact Mass: 603.30
• IUPAC Name: [4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCc1ccc(CCCCCC(=O)CCCCCN2C(=O)C=CC2=O)cc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C32H45NO10/c1-32(2,3)31(40)42-19-22-14-13-21(18-25(22)43-30-29(39)28(38)24(35)20-41-30)10-6-4-7-11-23(34)12-8-5-9-17-33-26(36)15-16-27(33)37/h13-16,18,24,28-30,35,38-39H,4-12,17,19-20H2,1-3H3/t24-,28+,29-,30+/m1/s1
• InChIKey: HBXOWOUFNYDNSL-AYYXBPQESA-N
• XLogP: 2.75
• TPSA: 159.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.71
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (CID 158945743) is [4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1ccc(CCCCCC(=O)CCCCCN2C(=O)C=CC2=O)cc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is HBXOWOUFNYDNSL-AYYXBPQESA-N. The full InChI is InChI=1S/C32H45NO10/c1-32(2,3)31(40)42-19-22-14-13-21(18-25(22)43-30-29(39)28(38)24(35)20-41-30)10-6-4-7-11-23(34)12-8-5-9-17-33-26(36)15-16-27(33)37/h13-16,18,24,28-30,35,38-39H,4-12,17,19-20H2,1-3H3/t24-,28+,29-,30+/m1/s1.

What are the key properties of [4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

[4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 603.71 g/mol, XLogP of 2.75, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158945743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).