(6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C46H57F3N4O6Si — CID 140508530

About (6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 140508530) has the molecular formula C46H57F3N4O6Si and a molecular weight of 847.06 g/mol. Its IUPAC name is (6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 140508530
• Molecular Formula: C46H57F3N4O6Si
• Molecular Weight: 847.06 g/mol
• Exact Mass: 846.40
• IUPAC Name: (6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCC/C=C/C(=O)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)C(Cc2ccc(C(F)(F)F)cc2)NC1=O
• InChI: InChI=1S/C46H57F3N4O6Si/c1-7-45(6)43(58)51-37(30-32-25-27-33(28-26-32)46(47,48)49)42(57)53-29-17-23-38(53)41(56)50-36(40(55)52-45)22-15-10-16-24-39(54)31(2)59-60(44(3,4)5,34-18-11-8-12-19-34)35-20-13-9-14-21-35/h8-9,11-14,16,18-21,24-28,31,36-38H,7,10,15,17,22-23,29-30H2,1-6H3,(H,50,56)(H,51,58)(H,52,55)/b24-16+/t31-,36-,37?,38+,45-/m0/s1
• InChIKey: YYDOVYXBBMPZPY-PJGBZAHRSA-N
• XLogP: 5.77
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.06
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 140508530) is (6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@]1(C)NC(=O)[C@H](CCC/C=C/C(=O)[C@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)C(Cc2ccc(C(F)(F)F)cc2)NC1=O.

What is the InChIKey of (6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is YYDOVYXBBMPZPY-PJGBZAHRSA-N. The full InChI is InChI=1S/C46H57F3N4O6Si/c1-7-45(6)43(58)51-37(30-32-25-27-33(28-26-32)46(47,48)49)42(57)53-29-17-23-38(53)41(56)50-36(40(55)52-45)22-15-10-16-24-39(54)31(2)59-60(44(3,4)5,34-18-11-8-12-19-34)35-20-13-9-14-21-35/h8-9,11-14,16,18-21,24-28,31,36-38H,7,10,15,17,22-23,29-30H2,1-6H3,(H,50,56)(H,51,58)(H,52,55)/b24-16+/t31-,36-,37?,38+,45-/m0/s1.

What are the key properties of (6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 847.06 g/mol, XLogP of 5.77, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 140508530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).