1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone

C34H44N4O3S — CID 75304737

About 1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone

1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 75304737) has the molecular formula C34H44N4O3S and a molecular weight of 588.82 g/mol. Its IUPAC name is 1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone.

Molecular Properties

• Compound Name: 1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
• PubChem CID: 75304737
• Molecular Formula: C34H44N4O3S
• Molecular Weight: 588.82 g/mol
• Exact Mass: 588.31
• IUPAC Name: 1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
• SMILES: Cn1c(SCC(=O)C2(O)CCC3C4CCC5=Cc6c(cnn6C(C)(C)C)CC5(C)C4C(O)CC32C)nc2ccccc21
• InChI: InChI=1S/C34H44N4O3S/c1-31(2,3)38-26-15-21-11-12-22-23-13-14-34(41,28(40)19-42-30-36-24-9-7-8-10-25(24)37(30)6)33(23,5)17-27(39)29(22)32(21,4)16-20(26)18-35-38/h7-10,15,18,22-23,27,29,39,41H,11-14,16-17,19H2,1-6H3
• InChIKey: WIORJWNHCSNLFE-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 93.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.82
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?

The IUPAC name of 1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone (CID 75304737) is 1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone.

What is the SMILES notation for 1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?

The canonical SMILES for 1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone is Cn1c(SCC(=O)C2(O)CCC3C4CCC5=Cc6c(cnn6C(C)(C)C)CC5(C)C4C(O)CC32C)nc2ccccc21.

What is the InChIKey of 1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?

The InChIKey is WIORJWNHCSNLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O3S/c1-31(2,3)38-26-15-21-11-12-22-23-13-14-34(41,28(40)19-42-30-36-24-9-7-8-10-25(24)37(30)6)33(23,5)17-27(39)29(22)32(21,4)16-20(26)18-35-38/h7-10,15,18,22-23,27,29,39,41H,11-14,16-17,19H2,1-6H3.

What are the key properties of 1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?

1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 588.82 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-tert-butyl-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 75304737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).