(4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

C35H56N2O4Si — CID 134864200

About (4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

(4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 134864200) has the molecular formula C35H56N2O4Si and a molecular weight of 596.93 g/mol. Its IUPAC name is (4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 134864200
• Molecular Formula: C35H56N2O4Si
• Molecular Weight: 596.93 g/mol
• Exact Mass: 596.40
• IUPAC Name: (4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: Cc1nc2cc([C@@H]3C/C=C/CCCC(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/C35H56N2O4Si/c1-23-17-15-13-14-16-18-30(27-19-20-29-28(21-27)36-26(4)37(29)10)40-32(38)22-31(41-42(11,12)34(5,6)7)35(8,9)33(39)25(3)24(23)2/h14,16,19-21,23-25,30-31H,13,15,17-18,22H2,1-12H3/b16-14+/t23?,24-,25?,30-,31-/m0/s1
• InChIKey: IDEMJKRJGPLFBT-GBPDTHFGSA-N
• XLogP: 8.88
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.93
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 134864200) is (4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is Cc1nc2cc([C@@H]3C/C=C/CCCC(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 (4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is IDEMJKRJGPLFBT-GBPDTHFGSA-N. The full InChI is InChI=1S/C35H56N2O4Si/c1-23-17-15-13-14-16-18-30(27-19-20-29-28(21-27)36-26(4)37(29)10)40-32(38)22-31(41-42(11,12)34(5,6)7)35(8,9)33(39)25(3)24(23)2/h14,16,19-21,23-25,30-31H,13,15,17-18,22H2,1-12H3/b16-14+/t23?,24-,25?,30-,31-/m0/s1.

What are the key properties of (4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

(4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 596.93 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,8S,13E,16S)-4-[tert-butyl(dimethyl)silyl]oxy-16-(1,2-dimethylbenzimidazol-5-yl)-5,5,7,8,9-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 134864200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).