(1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol

C27H36N2O — CID 132514309

About (1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol

(1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol (PubChem CID 132514309) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol.

Molecular Properties

• Compound Name: (1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol
• PubChem CID: 132514309
• Molecular Formula: C27H36N2O
• Molecular Weight: 404.60 g/mol
• Exact Mass: 404.28
• IUPAC Name: (1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol
• SMILES: CC1=NN(c2ccccc2)[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]12
• InChI: InChI=1S/C27H36N2O/c1-17-25-24(29(28-17)19-7-5-4-6-8-19)16-23-21-10-9-18-15-20(30)11-13-26(18,2)22(21)12-14-27(23,25)3/h4-9,20-25,30H,10-16H2,1-3H3/t20-,21+,22-,23-,24+,25+,26-,27-/m0/s1
• InChIKey: GWMNOMFVEBCDOZ-BUSHEVSOSA-N
• XLogP: 5.80
• TPSA: 35.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.60
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol?

The IUPAC name of (1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol (CID 132514309) is (1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol.

What is the SMILES notation for (1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol?

The canonical SMILES for (1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol is CC1=NN(c2ccccc2)[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]12.

What is the InChIKey of (1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol?

The InChIKey is GWMNOMFVEBCDOZ-BUSHEVSOSA-N. The full InChI is InChI=1S/C27H36N2O/c1-17-25-24(29(28-17)19-7-5-4-6-8-19)16-23-21-10-9-18-15-20(30)11-13-26(18,2)22(21)12-14-27(23,25)3/h4-9,20-25,30H,10-16H2,1-3H3/t20-,21+,22-,23-,24+,25+,26-,27-/m0/s1.

What are the key properties of (1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol?

(1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol has a molecular weight of 404.60 g/mol, XLogP of 5.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol is sourced from PubChem (CID 132514309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).