methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate

C36H60N2O5Si — CID 134864198

About methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate

methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate (PubChem CID 134864198) has the molecular formula C36H60N2O5Si and a molecular weight of 628.97 g/mol. Its IUPAC name is methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate.

Molecular Properties

• Compound Name: methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate
• PubChem CID: 134864198
• Molecular Formula: C36H60N2O5Si
• Molecular Weight: 628.97 g/mol
• Exact Mass: 628.43
• IUPAC Name: methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate
• SMILES: COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)[C@@H](C)C(C)CCCC=CCC(O)c1ccc2c(c1)nc(C)n2C
• InChI: InChI=1S/C36H60N2O5Si/c1-24(18-16-14-15-17-19-31(39)28-20-21-30-29(22-28)37-27(4)38(30)10)25(2)26(3)34(41)36(8,9)32(23-33(40)42-11)43-44(12,13)35(5,6)7/h15,17,20-22,24-26,31-32,39H,14,16,18-19,23H2,1-13H3/t24?,25-,26?,31?,32-/m0/s1
• InChIKey: CESKMMNAAFDEKJ-WTDHFXGISA-N
• XLogP: 8.49
• TPSA: 90.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.97
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate?

The IUPAC name of methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate (CID 134864198) is methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate.

What is the SMILES notation for methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate?

The canonical SMILES for methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate is COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C(C)[C@@H](C)C(C)CCCC=CCC(O)c1ccc2c(c1)nc(C)n2C.

What is the InChIKey of methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate?

The InChIKey is CESKMMNAAFDEKJ-WTDHFXGISA-N. The full InChI is InChI=1S/C36H60N2O5Si/c1-24(18-16-14-15-17-19-31(39)28-20-21-30-29(22-28)37-27(4)38(30)10)25(2)26(3)34(41)36(8,9)32(23-33(40)42-11)43-44(12,13)35(5,6)7/h15,17,20-22,24-26,31-32,39H,14,16,18-19,23H2,1-13H3/t24?,25-,26?,31?,32-/m0/s1.

What are the key properties of methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate?

methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate has a molecular weight of 628.97 g/mol, XLogP of 8.49, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-15-(1,2-dimethylbenzimidazol-5-yl)-15-hydroxy-4,4,6,7,8-pentamethyl-5-oxopentadec-12-enoate is sourced from PubChem (CID 134864198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).