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

C43H56N4O6Si — CID 140508528

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

(6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 140508528) has the molecular formula C43H56N4O6Si and a molecular weight of 753.03 g/mol. Its IUPAC name is (6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 140508528
• Molecular Formula: C43H56N4O6Si
• Molecular Weight: 753.03 g/mol
• Exact Mass: 752.40
• IUPAC Name: (6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)C(Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C43H56N4O6Si/c1-30-39(49)46-36(29-32-19-10-6-11-20-32)42(52)47-28-18-26-37(47)41(51)45-35(40(50)44-30)25-16-9-17-27-38(48)31(2)53-54(43(3,4)5,33-21-12-7-13-22-33)34-23-14-8-15-24-34/h6-8,10-15,19-24,30-31,35-37H,9,16-18,25-29H2,1-5H3,(H,44,50)(H,45,51)(H,46,49)/t30-,31+,35+,36?,37-/m1/s1
• InChIKey: CVGXUGVHNAQIMK-RTRCDOJKSA-N
• XLogP: 4.19
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.03
LogP ≤ 5	4.19
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 (6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 140508528) is (6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

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

The canonical SMILES for (6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)C(Cc2ccccc2)NC(=O)[C@@H](C)NC1=O.

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

The InChIKey is CVGXUGVHNAQIMK-RTRCDOJKSA-N. The full InChI is InChI=1S/C43H56N4O6Si/c1-30-39(49)46-36(29-32-19-10-6-11-20-32)42(52)47-28-18-26-37(47)41(51)45-35(40(50)44-30)25-16-9-17-27-38(48)31(2)53-54(43(3,4)5,33-21-12-7-13-22-33)34-23-14-8-15-24-34/h6-8,10-15,19-24,30-31,35-37H,9,16-18,25-29H2,1-5H3,(H,44,50)(H,45,51)(H,46,49)/t30-,31+,35+,36?,37-/m1/s1.

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

(6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 753.03 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 140508528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).