1-O-benzyl 10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate

C38H51NO4 — CID 11692786

About 1-O-benzyl 10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate

1-O-benzyl 10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate (PubChem CID 11692786) has the molecular formula C38H51NO4 and a molecular weight of 585.83 g/mol. Its IUPAC name is 1-O-benzyl 10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate.

Molecular Properties

• Compound Name: 1-O-benzyl 10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
• PubChem CID: 11692786
• Molecular Formula: C38H51NO4
• Molecular Weight: 585.83 g/mol
• Exact Mass: 585.38
• IUPAC Name: 1-O-benzyl 10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate
• SMILES: O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)OCc1ccccc1
• InChI: InChI=1S/C38H51NO4/c40-36(42-28-30-13-6-5-7-14-30)18-8-3-1-2-4-9-19-37(41)43-32-21-20-31-25-35-33-17-10-11-22-38(33,34(31)26-32)23-24-39(35)27-29-15-12-16-29/h5-7,13-14,20-21,26,29,33,35H,1-4,8-12,15-19,22-25,27-28H2/t33-,35+,38+/m0/s1
• InChIKey: ACGJAWTXSQTUID-LLSVDQBTSA-N
• XLogP: 8.31
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.83
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?

The IUPAC name of 1-O-benzyl 10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate (CID 11692786) is 1-O-benzyl 10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate.

What is the SMILES notation for 1-O-benzyl 10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?

The canonical SMILES for 1-O-benzyl 10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate is O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)OCc1ccccc1.

What is the InChIKey of 1-O-benzyl 10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?

The InChIKey is ACGJAWTXSQTUID-LLSVDQBTSA-N. The full InChI is InChI=1S/C38H51NO4/c40-36(42-28-30-13-6-5-7-14-30)18-8-3-1-2-4-9-19-37(41)43-32-21-20-31-25-35-33-17-10-11-22-38(33,34(31)26-32)23-24-39(35)27-29-15-12-16-29/h5-7,13-14,20-21,26,29,33,35H,1-4,8-12,15-19,22-25,27-28H2/t33-,35+,38+/m0/s1.

What are the key properties of 1-O-benzyl 10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate?

1-O-benzyl 10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate has a molecular weight of 585.83 g/mol, XLogP of 8.31, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 10-O-[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] decanedioate is sourced from PubChem (CID 11692786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).