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

C28H38N2O — CID 42624918

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

(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(2-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol (PubChem CID 42624918) has the molecular formula C28H38N2O and a molecular weight of 418.63 g/mol. Its IUPAC name is (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(2-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol.

Molecular Properties

• Compound Name: (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(2-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
• PubChem CID: 42624918
• Molecular Formula: C28H38N2O
• Molecular Weight: 418.63 g/mol
• Exact Mass: 418.30
• IUPAC Name: (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(2-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol
• SMILES: Cc1ccccc1N1N=C2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C
• InChI: InChI=1S/C28H38N2O/c1-17-7-5-6-8-25(17)30-18(2)26-24(29-30)16-23-21-10-9-19-15-20(31)11-13-27(19,3)22(21)12-14-28(23,26)4/h5-9,18,20-23,26,31H,10-16H2,1-4H3/t18-,20-,21+,22-,23-,26-,27-,28-/m0/s1
• InChIKey: LMGYFDYAESSHDZ-RFBYSTSFSA-N
• XLogP: 6.11
• TPSA: 35.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.63
LogP ≤ 5	6.11
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,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(2-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol?

The IUPAC name of (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(2-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol (CID 42624918) is (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(2-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol.

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

The canonical SMILES for (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(2-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol is Cc1ccccc1N1N=C2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C.

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

The InChIKey is LMGYFDYAESSHDZ-RFBYSTSFSA-N. The full InChI is InChI=1S/C28H38N2O/c1-17-7-5-6-8-25(17)30-18(2)26-24(29-30)16-23-21-10-9-19-15-20(31)11-13-27(19,3)22(21)12-14-28(23,26)4/h5-9,18,20-23,26,31H,10-16H2,1-4H3/t18-,20-,21+,22-,23-,26-,27-,28-/m0/s1.

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

(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(2-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol has a molecular weight of 418.63 g/mol, XLogP of 6.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-(2-methylphenyl)-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-ol is sourced from PubChem (CID 42624918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).