(2,5-dioxopyrrolidin-1-yl) 9-oxo-9-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]nonanoate

C30H50N2O16 — CID 118013660

About (2,5-dioxopyrrolidin-1-yl) 9-oxo-9-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]nonanoate

(2,5-dioxopyrrolidin-1-yl) 9-oxo-9-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]nonanoate (PubChem CID 118013660) has the molecular formula C30H50N2O16 and a molecular weight of 694.73 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 9-oxo-9-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]nonanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 9-oxo-9-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]nonanoate
• PubChem CID: 118013660
• Molecular Formula: C30H50N2O16
• Molecular Weight: 694.73 g/mol
• Exact Mass: 694.32
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 9-oxo-9-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]nonanoate
• SMILES: C[C@@H]1O[C@@H](OCCN(CCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)CCCCCCCC(=O)ON2C(=O)CCC2=O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C30H50N2O16/c1-17-23(38)25(40)27(42)29(46-17)45-15-13-31(12-7-14-44-30-28(43)26(41)24(39)18(16-33)47-30)19(34)8-5-3-2-4-6-9-22(37)48-32-20(35)10-11-21(32)36/h17-18,23-30,33,38-43H,2-16H2,1H3/t17-,18+,23+,24+,25+,26-,27-,28-,29+,30-/m0/s1
• InChIKey: FFFXRCZSZGBXDS-NRIKSCDUSA-N
• XLogP: -2.80
• TPSA: 262.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.73
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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) 9-oxo-9-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]nonanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 9-oxo-9-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]nonanoate (CID 118013660) is (2,5-dioxopyrrolidin-1-yl) 9-oxo-9-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]nonanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 9-oxo-9-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]nonanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 9-oxo-9-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]nonanoate is C[C@@H]1O[C@@H](OCCN(CCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)CCCCCCCC(=O)ON2C(=O)CCC2=O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 9-oxo-9-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]nonanoate?

The InChIKey is FFFXRCZSZGBXDS-NRIKSCDUSA-N. The full InChI is InChI=1S/C30H50N2O16/c1-17-23(38)25(40)27(42)29(46-17)45-15-13-31(12-7-14-44-30-28(43)26(41)24(39)18(16-33)47-30)19(34)8-5-3-2-4-6-9-22(37)48-32-20(35)10-11-21(32)36/h17-18,23-30,33,38-43H,2-16H2,1H3/t17-,18+,23+,24+,25+,26-,27-,28-,29+,30-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 9-oxo-9-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]nonanoate?

(2,5-dioxopyrrolidin-1-yl) 9-oxo-9-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]nonanoate has a molecular weight of 694.73 g/mol, XLogP of -2.80, 19 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 9-oxo-9-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]nonanoate is sourced from PubChem (CID 118013660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).