[4-acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate

C24H33FN2O11 — CID 123383176

About [4-acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate

[4-acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate (PubChem CID 123383176) has the molecular formula C24H33FN2O11 and a molecular weight of 544.53 g/mol. Its IUPAC name is [4-acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [4-acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate
• PubChem CID: 123383176
• Molecular Formula: C24H33FN2O11
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.21
• IUPAC Name: [4-acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate
• SMILES: C=CCOC1OC(CF)C(OC(C)=O)C(OC(C)=O)C1NC(=O)CCCC(=O)C(C)On1c(O)ccc1O
• InChI: InChI=1S/C24H33FN2O11/c1-5-11-34-24-21(23(36-15(4)29)22(35-14(3)28)17(12-25)37-24)26-18(31)8-6-7-16(30)13(2)38-27-19(32)9-10-20(27)33/h5,9-10,13,17,21-24,32-33H,1,6-8,11-12H2,2-4H3,(H,26,31)
• InChIKey: ZQHRYZUFDXQHGE-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 171.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate?

The IUPAC name of [4-acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate (CID 123383176) is [4-acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate.

What is the SMILES notation for [4-acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate?

The canonical SMILES for [4-acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate is C=CCOC1OC(CF)C(OC(C)=O)C(OC(C)=O)C1NC(=O)CCCC(=O)C(C)On1c(O)ccc1O.

What is the InChIKey of [4-acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate?

The InChIKey is ZQHRYZUFDXQHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O11/c1-5-11-34-24-21(23(36-15(4)29)22(35-14(3)28)17(12-25)37-24)26-18(31)8-6-7-16(30)13(2)38-27-19(32)9-10-20(27)33/h5,9-10,13,17,21-24,32-33H,1,6-8,11-12H2,2-4H3,(H,26,31).

What are the key properties of [4-acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate?

[4-acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate has a molecular weight of 544.53 g/mol, XLogP of 0.70, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxoheptanoyl]amino]-2-(fluoromethyl)-6-prop-2-enoxyoxan-3-yl] acetate is sourced from PubChem (CID 123383176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).