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

C47H60N4O6Si — CID 146031955

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

(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-3-[(4-ethenylphenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 146031955) has the molecular formula C47H60N4O6Si and a molecular weight of 805.11 g/mol. Its IUPAC name is (3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-3-[(4-ethenylphenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-3-[(4-ethenylphenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 146031955
• Molecular Formula: C47H60N4O6Si
• Molecular Weight: 805.11 g/mol
• Exact Mass: 804.43
• IUPAC Name: (3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-3-[(4-ethenylphenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: C=Cc1ccc(C[C@@H]2NC(=O)[C@](C)(CC)NC(=O)[C@H](CCC/C=C/C(=O)[C@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)NC(=O)[C@H]3CCCN3C2=O)cc1
• InChI: InChI=1S/C47H60N4O6Si/c1-8-34-27-29-35(30-28-34)32-39-44(55)51-31-19-25-40(51)43(54)48-38(42(53)50-47(7,9-2)45(56)49-39)24-17-12-18-26-41(52)33(3)57-58(46(4,5)6,36-20-13-10-14-21-36)37-22-15-11-16-23-37/h8,10-11,13-16,18,20-23,26-30,33,38-40H,1,9,12,17,19,24-25,31-32H2,2-7H3,(H,48,54)(H,49,56)(H,50,53)/b26-18+/t33-,38-,39-,40+,47-/m0/s1
• InChIKey: GZYKMUOJJCXIPM-RKVCIDDMSA-N
• XLogP: 5.39
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.11
LogP ≤ 5	5.39
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 (3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-3-[(4-ethenylphenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-3-[(4-ethenylphenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 146031955) is (3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-3-[(4-ethenylphenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

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

The canonical SMILES for (3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-3-[(4-ethenylphenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is C=Cc1ccc(C[C@@H]2NC(=O)[C@](C)(CC)NC(=O)[C@H](CCC/C=C/C(=O)[C@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)NC(=O)[C@H]3CCCN3C2=O)cc1.

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

The InChIKey is GZYKMUOJJCXIPM-RKVCIDDMSA-N. The full InChI is InChI=1S/C47H60N4O6Si/c1-8-34-27-29-35(30-28-34)32-39-44(55)51-31-19-25-40(51)43(54)48-38(42(53)50-47(7,9-2)45(56)49-39)24-17-12-18-26-41(52)33(3)57-58(46(4,5)6,36-20-13-10-14-21-36)37-22-15-11-16-23-37/h8,10-11,13-16,18,20-23,26-30,33,38-40H,1,9,12,17,19,24-25,31-32H2,2-7H3,(H,48,54)(H,49,56)(H,50,53)/b26-18+/t33-,38-,39-,40+,47-/m0/s1.

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

(3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-3-[(4-ethenylphenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 805.11 g/mol, XLogP of 5.39, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R)-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-3-[(4-ethenylphenyl)methyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146031955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).