(2,5-dioxopyrrolidin-1-yl) 6-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoate

C30H47FN2O20 — CID 164936255

About (2,5-dioxopyrrolidin-1-yl) 6-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoate (PubChem CID 164936255) has the molecular formula C30H47FN2O20 and a molecular weight of 774.70 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoate
• PubChem CID: 164936255
• Molecular Formula: C30H47FN2O20
• Molecular Weight: 774.70 g/mol
• Exact Mass: 774.27
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoate
• SMILES: O=C(CCCCC(=O)ON1C(=O)CCC1=O)NCCO[C@@H]1O[C@H](COC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1F
• InChI: InChI=1S/C30H47FN2O20/c31-19-27(52-30-26(46)24(44)21(41)13(10-35)50-30)22(42)14(11-48-29-25(45)23(43)20(40)12(9-34)49-29)51-28(19)47-8-7-32-15(36)3-1-2-4-18(39)53-33-16(37)5-6-17(33)38/h12-14,19-30,34-35,40-46H,1-11H2,(H,32,36)/t12-,13-,14-,19-,20-,21-,22-,23+,24+,25+,26+,27-,28-,29?,30-/m1/s1
• InChIKey: ZFXACPVJDNEPBF-CJRXUZNTSA-N
• XLogP: -6.29
• TPSA: 330.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.70
LogP ≤ 5	-6.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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 (2,5-dioxopyrrolidin-1-yl) 6-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoate (CID 164936255) is (2,5-dioxopyrrolidin-1-yl) 6-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoate is O=C(CCCCC(=O)ON1C(=O)CCC1=O)NCCO[C@@H]1O[C@H](COC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1F.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoate?

The InChIKey is ZFXACPVJDNEPBF-CJRXUZNTSA-N. The full InChI is InChI=1S/C30H47FN2O20/c31-19-27(52-30-26(46)24(44)21(41)13(10-35)50-30)22(42)14(11-48-29-25(45)23(43)20(40)12(9-34)49-29)51-28(19)47-8-7-32-15(36)3-1-2-4-18(39)53-33-16(37)5-6-17(33)38/h12-14,19-30,34-35,40-46H,1-11H2,(H,32,36)/t12-,13-,14-,19-,20-,21-,22-,23+,24+,25+,26+,27-,28-,29?,30-/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoate has a molecular weight of 774.70 g/mol, XLogP of -6.29, 17 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexanoate is sourced from PubChem (CID 164936255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).