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

C45H59FN4O6Si — CID 58726493

About (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[(3-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-oxooctyl]-6-ethyl-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726493) has the molecular formula C45H59FN4O6Si and a molecular weight of 799.07 g/mol. Its IUPAC name is (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[(3-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-oxooctyl]-6-ethyl-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726493
• Molecular Formula: C45H59FN4O6Si
• Molecular Weight: 799.07 g/mol
• Exact Mass: 798.42
• IUPAC Name: (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccc(F)c2)NC1=O
• InChI: InChI=1S/C45H59FN4O6Si/c1-7-45(6)43(55)48-37(30-32-19-17-20-33(46)29-32)42(54)50-28-18-26-38(50)41(53)47-36(40(52)49-45)25-15-10-16-27-39(51)31(2)56-57(44(3,4)5,34-21-11-8-12-22-34)35-23-13-9-14-24-35/h8-9,11-14,17,19-24,29,31,36-38H,7,10,15-16,18,25-28,30H2,1-6H3,(H,47,53)(H,48,55)(H,49,52)/t31-,36+,37+,38-,45+/m1/s1
• InChIKey: AQGMHWMRRMBVDR-IWGODXIUSA-N
• XLogP: 5.11
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.07
LogP ≤ 5	5.11
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-oxooctyl]-6-ethyl-3-[(3-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-oxooctyl]-6-ethyl-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726493) is (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[(3-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-oxooctyl]-6-ethyl-3-[(3-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-oxooctyl]-6-ethyl-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccc(F)c2)NC1=O.

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

The InChIKey is AQGMHWMRRMBVDR-IWGODXIUSA-N. The full InChI is InChI=1S/C45H59FN4O6Si/c1-7-45(6)43(55)48-37(30-32-19-17-20-33(46)29-32)42(54)50-28-18-26-38(50)41(53)47-36(40(52)49-45)25-15-10-16-27-39(51)31(2)56-57(44(3,4)5,34-21-11-8-12-22-34)35-23-13-9-14-24-35/h8-9,11-14,17,19-24,29,31,36-38H,7,10,15-16,18,25-28,30H2,1-6H3,(H,47,53)(H,48,55)(H,49,52)/t31-,36+,37+,38-,45+/m1/s1.

What are the key properties of (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[(3-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-oxooctyl]-6-ethyl-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 799.07 g/mol, XLogP of 5.11, 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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-3-[(3-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).