(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate

C61H116N2O8 — CID 170975966

About (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate

(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate (PubChem CID 170975966) has the molecular formula C61H116N2O8 and a molecular weight of 1005.60 g/mol. Its IUPAC name is (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
• PubChem CID: 170975966
• Molecular Formula: C61H116N2O8
• Molecular Weight: 1005.60 g/mol
• Exact Mass: 1004.87
• IUPAC Name: (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
• SMILES: CCCCCCCCC(CCCCCCCC)OC(=O)C(C)(C)CCCCCCOC(=O)[C@@H]1C[C@@H](OC(=O)CCN(C)C)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC
• InChI: InChI=1S/C61H116N2O8/c1-11-15-19-21-23-31-41-53(42-32-24-22-20-16-12-2)71-59(67)61(7,8)45-34-26-28-36-48-68-57(65)55-50-54(70-56(64)43-47-62(9)10)51-63(55)46-35-27-25-33-44-60(5,6)58(66)69-49-37-40-52(38-29-17-13-3)39-30-18-14-4/h52-55H,11-51H2,1-10H3/t54-,55+/m1/s1
• InChIKey: MYBNDKYZSFTDBJ-OMUYKDLESA-N
• XLogP: 15.93
• TPSA: 111.68 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 48
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.60
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate?

The IUPAC name of (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate (CID 170975966) is (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate?

The canonical SMILES for (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate is CCCCCCCCC(CCCCCCCC)OC(=O)C(C)(C)CCCCCCOC(=O)[C@@H]1C[C@@H](OC(=O)CCN(C)C)CN1CCCCCCC(C)(C)C(=O)OCCCC(CCCCC)CCCCC.

What is the InChIKey of (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate?

The InChIKey is MYBNDKYZSFTDBJ-OMUYKDLESA-N. The full InChI is InChI=1S/C61H116N2O8/c1-11-15-19-21-23-31-41-53(42-32-24-22-20-16-12-2)71-59(67)61(7,8)45-34-26-28-36-48-68-57(65)55-50-54(70-56(64)43-47-62(9)10)51-63(55)46-35-27-25-33-44-60(5,6)58(66)69-49-37-40-52(38-29-17-13-3)39-30-18-14-4/h52-55H,11-51H2,1-10H3/t54-,55+/m1/s1.

What are the key properties of (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate?

(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate has a molecular weight of 1005.60 g/mol, XLogP of 15.93, 48 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 170975966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).