(12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene

C24H23NO — CID 46196603

About (12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene

(12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene (PubChem CID 46196603) has the molecular formula C24H23NO and a molecular weight of 341.45 g/mol. Its IUPAC name is (12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene.

Molecular Properties

• Compound Name: (12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene
• PubChem CID: 46196603
• Molecular Formula: C24H23NO
• Molecular Weight: 341.45 g/mol
• Exact Mass: 341.18
• IUPAC Name: (12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene
• SMILES: C=C[C@H]1CCC[C@H]2Oc3ccc4ccccc4c3[C@H](c3ccccc3)N12
• InChI: InChI=1S/C24H23NO/c1-2-19-12-8-14-22-25(19)24(18-10-4-3-5-11-18)23-20-13-7-6-9-17(20)15-16-21(23)26-22/h2-7,9-11,13,15-16,19,22,24H,1,8,12,14H2/t19-,22+,24-/m0/s1
• InChIKey: OYQBDTRAUOHYKY-KWOQKUFVSA-N
• XLogP: 5.69
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.45
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene?

The IUPAC name of (12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene (CID 46196603) is (12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene.

What is the SMILES notation for (12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene?

The canonical SMILES for (12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene is C=C[C@H]1CCC[C@H]2Oc3ccc4ccccc4c3[C@H](c3ccccc3)N12.

What is the InChIKey of (12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene?

The InChIKey is OYQBDTRAUOHYKY-KWOQKUFVSA-N. The full InChI is InChI=1S/C24H23NO/c1-2-19-12-8-14-22-25(19)24(18-10-4-3-5-11-18)23-20-13-7-6-9-17(20)15-16-21(23)26-22/h2-7,9-11,13,15-16,19,22,24H,1,8,12,14H2/t19-,22+,24-/m0/s1.

What are the key properties of (12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene?

(12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene has a molecular weight of 341.45 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (12R,16R,18S)-16-ethenyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene is sourced from PubChem (CID 46196603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).