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

C46H61FN4O6Si — CID 58726002

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

(3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-ethyl-3-[(2-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726002) has the molecular formula C46H61FN4O6Si and a molecular weight of 813.10 g/mol. Its IUPAC name is (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-ethyl-3-[(2-fluorophenyl)methyl]-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-ethyl-3-[(2-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726002
• Molecular Formula: C46H61FN4O6Si
• Molecular Weight: 813.10 g/mol
• Exact Mass: 812.43
• IUPAC Name: (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-ethyl-3-[(2-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2F)NC(=O)[C@](C)(CC)NC1=O
• InChI: InChI=1S/C46H61FN4O6Si/c1-7-40(57-58(45(3,4)5,33-22-12-9-13-23-33)34-24-14-10-15-25-34)39(52)29-17-11-16-27-36-41(53)50-46(6,8-2)44(56)49-37(31-32-21-18-19-26-35(32)47)43(55)51-30-20-28-38(51)42(54)48-36/h9-10,12-15,18-19,21-26,36-38,40H,7-8,11,16-17,20,27-31H2,1-6H3,(H,48,54)(H,49,56)(H,50,53)/t36-,37-,38+,40+,46-/m0/s1
• InChIKey: BBBQARIVQCPQDK-BBPIIBCFSA-N
• XLogP: 5.50
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.10
LogP ≤ 5	5.50
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'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-ethyl-3-[(2-fluorophenyl)methyl]-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-ethyl-3-[(2-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726002) is (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-ethyl-3-[(2-fluorophenyl)methyl]-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-ethyl-3-[(2-fluorophenyl)methyl]-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-ethyl-3-[(2-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2F)NC(=O)[C@](C)(CC)NC1=O.

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

The InChIKey is BBBQARIVQCPQDK-BBPIIBCFSA-N. The full InChI is InChI=1S/C46H61FN4O6Si/c1-7-40(57-58(45(3,4)5,33-22-12-9-13-23-33)34-24-14-10-15-25-34)39(52)29-17-11-16-27-36-41(53)50-46(6,8-2)44(56)49-37(31-32-21-18-19-26-35(32)47)43(55)51-30-20-28-38(51)42(54)48-36/h9-10,12-15,18-19,21-26,36-38,40H,7-8,11,16-17,20,27-31H2,1-6H3,(H,48,54)(H,49,56)(H,50,53)/t36-,37-,38+,40+,46-/m0/s1.

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

(3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-ethyl-3-[(2-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 813.10 g/mol, XLogP of 5.50, 15 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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxononyl]-6-ethyl-3-[(2-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).