(4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol

C26H28N2O3 — CID 162893230

About (4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol

(4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol (PubChem CID 162893230) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol.

Molecular Properties

• Compound Name: (4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol
• PubChem CID: 162893230
• Molecular Formula: C26H28N2O3
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.21
• IUPAC Name: (4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol
• SMILES: COc1ccc2c(c1)N(c1ccccc1)[C@H]1[C@H]3[C@@H]4C[C@@H]5N(CC[C@@]251)CC4=CCO[C@@H]3O
• InChI: InChI=1S/C26H28N2O3/c1-30-18-7-8-20-21(13-18)28(17-5-3-2-4-6-17)24-23-19-14-22-26(20,24)10-11-27(22)15-16(19)9-12-31-25(23)29/h2-9,13,19,22-25,29H,10-12,14-15H2,1H3/t19-,22+,23-,24+,25+,26-/m1/s1
• InChIKey: SFPUGLCORRDRNH-JVBAURMFSA-N
• XLogP: 3.45
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol?

The IUPAC name of (4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol (CID 162893230) is (4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol.

What is the SMILES notation for (4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol?

The canonical SMILES for (4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol is COc1ccc2c(c1)N(c1ccccc1)[C@H]1[C@H]3[C@@H]4C[C@@H]5N(CC[C@@]251)CC4=CCO[C@@H]3O.

What is the InChIKey of (4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol?

The InChIKey is SFPUGLCORRDRNH-JVBAURMFSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-30-18-7-8-20-21(13-18)28(17-5-3-2-4-6-17)24-23-19-14-22-26(20,24)10-11-27(22)15-16(19)9-12-31-25(23)29/h2-9,13,19,22-25,29H,10-12,14-15H2,1H3/t19-,22+,23-,24+,25+,26-/m1/s1.

What are the key properties of (4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol?

(4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol has a molecular weight of 416.52 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,12S,13R,14S,19S,21S)-8-methoxy-11-phenyl-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5(10),6,8,17-tetraen-14-ol is sourced from PubChem (CID 162893230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).