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

C50H62N4O6Si — CID 58726063

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

(3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxo-7-phenylheptyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726063) has the molecular formula C50H62N4O6Si and a molecular weight of 843.15 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxo-7-phenylheptyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxo-7-phenylheptyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726063
• Molecular Formula: C50H62N4O6Si
• Molecular Weight: 843.15 g/mol
• Exact Mass: 842.44
• IUPAC Name: (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxo-7-phenylheptyl]-6-ethyl-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](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C50H62N4O6Si/c1-6-50(5)48(59)52-41(35-36-23-12-7-13-24-36)47(58)54-34-22-32-42(54)46(57)51-40(45(56)53-50)31-20-11-21-33-43(55)44(37-25-14-8-15-26-37)60-61(49(2,3)4,38-27-16-9-17-28-38)39-29-18-10-19-30-39/h7-10,12-19,23-30,40-42,44H,6,11,20-22,31-35H2,1-5H3,(H,51,57)(H,52,59)(H,53,56)/t40-,41-,42+,44+,50+/m0/s1
• InChIKey: CRXSDRLDCBBUBL-GPWKXLAOSA-N
• XLogP: 6.33
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.15
LogP ≤ 5	6.33
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,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxo-7-phenylheptyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxo-7-phenylheptyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726063) is (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxo-7-phenylheptyl]-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,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxo-7-phenylheptyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxo-7-phenylheptyl]-6-ethyl-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](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.

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

The InChIKey is CRXSDRLDCBBUBL-GPWKXLAOSA-N. The full InChI is InChI=1S/C50H62N4O6Si/c1-6-50(5)48(59)52-41(35-36-23-12-7-13-24-36)47(58)54-34-22-32-42(54)46(57)51-40(45(56)53-50)31-20-11-21-33-43(55)44(37-25-14-8-15-26-37)60-61(49(2,3)4,38-27-16-9-17-28-38)39-29-18-10-19-30-39/h7-10,12-19,23-30,40-42,44H,6,11,20-22,31-35H2,1-5H3,(H,51,57)(H,52,59)(H,53,56)/t40-,41-,42+,44+,50+/m0/s1.

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

(3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxo-7-phenylheptyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 843.15 g/mol, XLogP of 6.33, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxo-7-phenylheptyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).