(8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate

C54H104N2O8 — CID 169203594

About (8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate

(8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate (PubChem CID 169203594) has the molecular formula C54H104N2O8 and a molecular weight of 909.43 g/mol. Its IUPAC name is (8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate
• PubChem CID: 169203594
• Molecular Formula: C54H104N2O8
• Molecular Weight: 909.43 g/mol
• Exact Mass: 908.78
• IUPAC Name: (8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate
• SMILES: CCCCCCCCCCC(CC)OC(=O)CCCCCN1C[C@@H](OC(=O)CCN(C)C)C[C@H]1C(=O)OCCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C54H104N2O8/c1-7-11-14-17-20-21-25-29-36-47(10-4)62-51(57)40-33-28-34-42-56-46-49(64-53(59)41-43-55(5)6)45-50(56)54(60)61-44-35-27-22-26-32-39-52(58)63-48(37-30-23-18-15-12-8-2)38-31-24-19-16-13-9-3/h47-50,52,58H,7-46H2,1-6H3/t47?,49-,50-,52?/m0/s1
• InChIKey: NHDKMFNNIDJHAJ-XJGAJLNFSA-N
• XLogP: 13.43
• TPSA: 114.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 46
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.43
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate?

The IUPAC name of (8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate (CID 169203594) is (8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for (8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate?

The canonical SMILES for (8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate is CCCCCCCCCCC(CC)OC(=O)CCCCCN1C[C@@H](OC(=O)CCN(C)C)C[C@H]1C(=O)OCCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC.

What is the InChIKey of (8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate?

The InChIKey is NHDKMFNNIDJHAJ-XJGAJLNFSA-N. The full InChI is InChI=1S/C54H104N2O8/c1-7-11-14-17-20-21-25-29-36-47(10-4)62-51(57)40-33-28-34-42-56-46-49(64-53(59)41-43-55(5)6)45-50(56)54(60)61-44-35-27-22-26-32-39-52(58)63-48(37-30-23-18-15-12-8-2)38-31-24-19-16-13-9-3/h47-50,52,58H,7-46H2,1-6H3/t47?,49-,50-,52?/m0/s1.

What are the key properties of (8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate?

(8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate has a molecular weight of 909.43 g/mol, XLogP of 13.43, 46 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 169203594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).