[2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate

C40H71NO7 — CID 174010771

About [2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate

[2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate (PubChem CID 174010771) has the molecular formula C40H71NO7 and a molecular weight of 678.01 g/mol. Its IUPAC name is [2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate.

Molecular Properties

• Compound Name: [2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate
• PubChem CID: 174010771
• Molecular Formula: C40H71NO7
• Molecular Weight: 678.01 g/mol
• Exact Mass: 677.52
• IUPAC Name: [2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate
• SMILES: CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC12CCC[C@@H](C[C@@H](CC)C1)C2)COC(=O)OCCCN1CCCC1
• InChI: InChI=1S/C40H71NO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-21-37(42)46-31-36(33-48-39(44)45-26-19-25-41-23-16-17-24-41)32-47-38(43)30-40-22-18-20-35(29-40)27-34(4-2)28-40/h34-36H,3-33H2,1-2H3/t34-,35+,36?,40?/m1/s1
• InChIKey: JYARZZRMNMKDQI-YBUMZEAISA-N
• XLogP: 9.81
• TPSA: 91.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.01
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate?

The IUPAC name of [2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate (CID 174010771) is [2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate.

What is the SMILES notation for [2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate?

The canonical SMILES for [2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate is CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC12CCC[C@@H](C[C@@H](CC)C1)C2)COC(=O)OCCCN1CCCC1.

What is the InChIKey of [2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate?

The InChIKey is JYARZZRMNMKDQI-YBUMZEAISA-N. The full InChI is InChI=1S/C40H71NO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-21-37(42)46-31-36(33-48-39(44)45-26-19-25-41-23-16-17-24-41)32-47-38(43)30-40-22-18-20-35(29-40)27-34(4-2)28-40/h34-36H,3-33H2,1-2H3/t34-,35+,36?,40?/m1/s1.

What are the key properties of [2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate?

[2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate has a molecular weight of 678.01 g/mol, XLogP of 9.81, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[(3R,5S)-3-ethyl-1-bicyclo[3.3.1]nonanyl]acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] pentadecanoate is sourced from PubChem (CID 174010771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).