heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate

C56H107N3O7 — CID 170285211

About heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate

heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate (PubChem CID 170285211) has the molecular formula C56H107N3O7 and a molecular weight of 934.49 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate.

Molecular Properties

• Compound Name: heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate
• PubChem CID: 170285211
• Molecular Formula: C56H107N3O7
• Molecular Weight: 934.49 g/mol
• Exact Mass: 933.81
• IUPAC Name: heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate
• SMILES: CCCCCCCCCCCOC(=O)CCCCCN1C[C@@H](OC(=O)CCCN2CCN(C)CC2)CC1COCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C56H107N3O7/c1-5-8-11-14-17-18-19-25-33-47-64-54(60)37-30-26-31-41-59-49-53(66-56(62)39-34-40-58-44-42-57(4)43-45-58)48-51(59)50-63-46-32-24-20-23-29-38-55(61)65-52(35-27-21-15-12-9-6-2)36-28-22-16-13-10-7-3/h51-53H,5-50H2,1-4H3/t51?,53-/m0/s1
• InChIKey: PFKJRBBVNLVOAE-YWRDFJTBSA-N
• XLogP: 13.40
• TPSA: 97.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 46
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.49
LogP ≤ 5	13.40
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 heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate?

The IUPAC name of heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate (CID 170285211) is heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate.

What is the SMILES notation for heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate?

The canonical SMILES for heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate is CCCCCCCCCCCOC(=O)CCCCCN1C[C@@H](OC(=O)CCCN2CCN(C)CC2)CC1COCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.

What is the InChIKey of heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate?

The InChIKey is PFKJRBBVNLVOAE-YWRDFJTBSA-N. The full InChI is InChI=1S/C56H107N3O7/c1-5-8-11-14-17-18-19-25-33-47-64-54(60)37-30-26-31-41-59-49-53(66-56(62)39-34-40-58-44-42-57(4)43-45-58)48-51(59)50-63-46-32-24-20-23-29-38-55(61)65-52(35-27-21-15-12-9-6-2)36-28-22-16-13-10-7-3/h51-53H,5-50H2,1-4H3/t51?,53-/m0/s1.

What are the key properties of heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate?

heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate has a molecular weight of 934.49 g/mol, XLogP of 13.40, 46 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate is sourced from PubChem (CID 170285211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).