(3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione

C36H58N2O4Si — CID 134864201

About (3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione

(3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 134864201) has the molecular formula C36H58N2O4Si and a molecular weight of 610.96 g/mol. Its IUPAC name is (3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 134864201
• Molecular Formula: C36H58N2O4Si
• Molecular Weight: 610.96 g/mol
• Exact Mass: 610.42
• IUPAC Name: (3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: Cc1nc2cc([C@@H]3CC4CC4CCCC(C)[C@H](C)C(C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)ccc2n1C
• InChI: InChI=1S/C36H58N2O4Si/c1-22-14-13-15-26-18-28(26)20-31(27-16-17-30-29(19-27)37-25(4)38(30)10)41-33(39)21-32(42-43(11,12)35(5,6)7)36(8,9)34(40)24(3)23(22)2/h16-17,19,22-24,26,28,31-32H,13-15,18,20-21H2,1-12H3/t22?,23-,24?,26?,28?,31-,32-/m0/s1
• InChIKey: JHVBCYGICKXIRZ-WLXNJVGPSA-N
• XLogP: 8.96
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.96
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione (CID 134864201) is (3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione is Cc1nc2cc([C@@H]3CC4CC4CCCC(C)[C@H](C)C(C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)ccc2n1C.

What is the InChIKey of (3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is JHVBCYGICKXIRZ-WLXNJVGPSA-N. The full InChI is InChI=1S/C36H58N2O4Si/c1-22-14-13-15-26-18-28(26)20-31(27-16-17-30-29(19-27)37-25(4)38(30)10)41-33(39)21-32(42-43(11,12)35(5,6)7)36(8,9)34(40)24(3)23(22)2/h16-17,19,22-24,26,28,31-32H,13-15,18,20-21H2,1-12H3/t22?,23-,24?,26?,28?,31-,32-/m0/s1.

What are the key properties of (3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?

(3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 610.96 g/mol, XLogP of 8.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,11S)-7-[tert-butyl(dimethyl)silyl]oxy-3-(1,2-dimethylbenzimidazol-5-yl)-8,8,10,11,12-pentamethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 134864201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).