(12R,16R,18S)-16-but-3-enyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene

C26H27NO — CID 46198137

About (12R,16R,18S)-16-but-3-enyl-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-but-3-enyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene (PubChem CID 46198137) has the molecular formula C26H27NO and a molecular weight of 369.51 g/mol. Its IUPAC name is (12R,16R,18S)-16-but-3-enyl-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-but-3-enyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene
• PubChem CID: 46198137
• Molecular Formula: C26H27NO
• Molecular Weight: 369.51 g/mol
• Exact Mass: 369.21
• IUPAC Name: (12R,16R,18S)-16-but-3-enyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene
• SMILES: C=CCC[C@H]1CCC[C@H]2Oc3ccc4ccccc4c3[C@H](c3ccccc3)N12
• InChI: InChI=1S/C26H27NO/c1-2-3-13-21-14-9-16-24-27(21)26(20-11-5-4-6-12-20)25-22-15-8-7-10-19(22)17-18-23(25)28-24/h2,4-8,10-12,15,17-18,21,24,26H,1,3,9,13-14,16H2/t21-,24+,26-/m0/s1
• InChIKey: CRTVCQHGXKJPJW-NZJKTDFXSA-N
• XLogP: 6.47
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.51
LogP ≤ 5	6.47
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-but-3-enyl-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-but-3-enyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene (CID 46198137) is (12R,16R,18S)-16-but-3-enyl-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-but-3-enyl-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-but-3-enyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene is C=CCC[C@H]1CCC[C@H]2Oc3ccc4ccccc4c3[C@H](c3ccccc3)N12.

What is the InChIKey of (12R,16R,18S)-16-but-3-enyl-18-phenyl-11-oxa-17-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8-pentaene?

The InChIKey is CRTVCQHGXKJPJW-NZJKTDFXSA-N. The full InChI is InChI=1S/C26H27NO/c1-2-3-13-21-14-9-16-24-27(21)26(20-11-5-4-6-12-20)25-22-15-8-7-10-19(22)17-18-23(25)28-24/h2,4-8,10-12,15,17-18,21,24,26H,1,3,9,13-14,16H2/t21-,24+,26-/m0/s1.

What are the key properties of (12R,16R,18S)-16-but-3-enyl-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-but-3-enyl-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 369.51 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (12R,16R,18S)-16-but-3-enyl-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 46198137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).