[(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate

C59H116N2O9 — CID 153365546

About [(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate

[(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate (PubChem CID 153365546) has the molecular formula C59H116N2O9 and a molecular weight of 997.58 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate
• PubChem CID: 153365546
• Molecular Formula: C59H116N2O9
• Molecular Weight: 997.58 g/mol
• Exact Mass: 996.87
• IUPAC Name: [(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate
• SMILES: CCCCCC(CCCCC)CCOCCCCCCCCCO[C@@H]1[C@H](OC(=O)CCN(C)C)O[C@H](COC(=O)CCN(C)C)[C@@H]1OCCCCCCCCCOCCC(CCCCC)CCCCC
• InChI: InChI=1S/C59H116N2O9/c1-9-13-27-35-52(36-28-14-10-2)41-49-64-45-31-23-19-17-21-25-33-47-66-57-54(51-68-55(62)39-43-60(5)6)69-59(70-56(63)40-44-61(7)8)58(57)67-48-34-26-22-18-20-24-32-46-65-50-42-53(37-29-15-11-3)38-30-16-12-4/h52-54,57-59H,9-51H2,1-8H3/t54-,57+,58+,59+/m1/s1
• InChIKey: YJHMGGDVVYGCDT-BMXUNVKSSA-N
• XLogP: 14.30
• TPSA: 105.23 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 53
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.58
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate?

The IUPAC name of [(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate (CID 153365546) is [(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate.

What is the SMILES notation for [(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate?

The canonical SMILES for [(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate is CCCCCC(CCCCC)CCOCCCCCCCCCO[C@@H]1[C@H](OC(=O)CCN(C)C)O[C@H](COC(=O)CCN(C)C)[C@@H]1OCCCCCCCCCOCCC(CCCCC)CCCCC.

What is the InChIKey of [(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate?

The InChIKey is YJHMGGDVVYGCDT-BMXUNVKSSA-N. The full InChI is InChI=1S/C59H116N2O9/c1-9-13-27-35-52(36-28-14-10-2)41-49-64-45-31-23-19-17-21-25-33-47-66-57-54(51-68-55(62)39-43-60(5)6)69-59(70-56(63)40-44-61(7)8)58(57)67-48-34-26-22-18-20-24-32-46-65-50-42-53(37-29-15-11-3)38-30-16-12-4/h52-54,57-59H,9-51H2,1-8H3/t54-,57+,58+,59+/m1/s1.

What are the key properties of [(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate?

[(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate has a molecular weight of 997.58 g/mol, XLogP of 14.30, 53 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S)-5-[3-(dimethylamino)propanoyloxy]-3,4-bis[9-(3-pentyloctoxy)nonoxy]oxolan-2-yl]methyl 3-(dimethylamino)propanoate is sourced from PubChem (CID 153365546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).