(1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde

C25H27F3N2O2 — CID 160921505

About (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde

(1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde (PubChem CID 160921505) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160921505
• Molecular Formula: C25H27F3N2O2
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.20
• IUPAC Name: (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde
• SMILES: Cc1ccc2[nH]c3c(O)cc4c(c3c2c1)C[C@@H]1NCC[C@]42CCCC[C@H]12.O=CC(F)(F)F
• InChI: InChI=1S/C23H26N2O.C2HF3O/c1-13-5-6-18-15(10-13)21-14-11-19-16-4-2-3-7-23(16,8-9-24-19)17(14)12-20(26)22(21)25-18;3-2(4,5)1-6/h5-6,10,12,16,19,24-26H,2-4,7-9,11H2,1H3;1H/t16-,19+,23+;/m1./s1
• InChIKey: SSCAOVOYJAHDDP-OBUMQPDQSA-N
• XLogP: 5.43
• TPSA: 65.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.50
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde (CID 160921505) is (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde is Cc1ccc2[nH]c3c(O)cc4c(c3c2c1)C[C@@H]1NCC[C@]42CCCC[C@H]12.O=CC(F)(F)F.

What is the InChIKey of (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde?

The InChIKey is SSCAOVOYJAHDDP-OBUMQPDQSA-N. The full InChI is InChI=1S/C23H26N2O.C2HF3O/c1-13-5-6-18-15(10-13)21-14-11-19-16-4-2-3-7-23(16,8-9-24-19)17(14)12-20(26)22(21)25-18;3-2(4,5)1-6/h5-6,10,12,16,19,24-26H,2-4,7-9,11H2,1H3;1H/t16-,19+,23+;/m1./s1.

What are the key properties of (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde?

(1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde has a molecular weight of 444.50 g/mol, XLogP of 5.43, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160921505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).