[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid

C40H67NO5 — CID 67519265

About [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid

[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid (PubChem CID 67519265) has the molecular formula C40H67NO5 and a molecular weight of 641.98 g/mol. Its IUPAC name is [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid.

Molecular Properties

• Compound Name: [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid
• PubChem CID: 67519265
• Molecular Formula: C40H67NO5
• Molecular Weight: 641.98 g/mol
• Exact Mass: 641.50
• IUPAC Name: [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid
• SMILES: CC(C)(C)C(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.CCCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C22H31NO3.C18H36O2/c1-21(2,3)20(24)26-14-25-16-8-7-15-12-19-17-6-4-5-9-22(17,10-11-23-19)18(15)13-16;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,13,17,19,23H,4-6,9-12,14H2,1-3H3;2-17H2,1H3,(H,19,20)/t17-,19+,22+;/m0./s1
• InChIKey: SBJCYZVNVJVNLN-IOQGVJNZSA-N
• XLogP: 10.29
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.98
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid?

The IUPAC name of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid (CID 67519265) is [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid.

What is the SMILES notation for [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid?

The canonical SMILES for [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid is CC(C)(C)C(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)NCC3.CCCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid?

The InChIKey is SBJCYZVNVJVNLN-IOQGVJNZSA-N. The full InChI is InChI=1S/C22H31NO3.C18H36O2/c1-21(2,3)20(24)26-14-25-16-8-7-15-12-19-17-6-4-5-9-22(17,10-11-23-19)18(15)13-16;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,13,17,19,23H,4-6,9-12,14H2,1-3H3;2-17H2,1H3,(H,19,20)/t17-,19+,22+;/m0./s1.

What are the key properties of [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid?

[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid has a molecular weight of 641.98 g/mol, XLogP of 10.29, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 2,2-dimethylpropanoate;octadecanoic acid is sourced from PubChem (CID 67519265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).