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

C51H64N4O7Si — CID 146031977

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

(3S,6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-[(4-ethoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 146031977) has the molecular formula C51H64N4O7Si and a molecular weight of 873.18 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-[(4-ethoxyphenyl)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-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-[(4-ethoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 146031977
• Molecular Formula: C51H64N4O7Si
• Molecular Weight: 873.18 g/mol
• Exact Mass: 872.45
• IUPAC Name: (3S,6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-[(4-ethoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CCOc1ccc(C[C@H]2NC(=O)[C@H](CCCCCC(=O)[C@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)cc1
• InChI: InChI=1S/C51H64N4O7Si/c1-6-61-39-31-29-38(30-32-39)34-43-48(58)54-44(35-37-20-11-7-12-21-37)50(60)55-33-19-27-45(55)49(59)52-42(47(57)53-43)26-17-10-18-28-46(56)36(2)62-63(51(3,4)5,40-22-13-8-14-23-40)41-24-15-9-16-25-41/h7-9,11-16,20-25,29-32,36,42-45H,6,10,17-19,26-28,33-35H2,1-5H3,(H,52,59)(H,53,57)(H,54,58)/t36-,42-,43+,44-,45+/m0/s1
• InChIKey: JOHSQVDNQRYDPV-UHZQHWJISA-N
• XLogP: 5.81
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.18
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-[(4-ethoxyphenyl)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-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-[(4-ethoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 146031977) is (3S,6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-[(4-ethoxyphenyl)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-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-[(4-ethoxyphenyl)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-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-[(4-ethoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CCOc1ccc(C[C@H]2NC(=O)[C@H](CCCCCC(=O)[C@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)cc1.

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

The InChIKey is JOHSQVDNQRYDPV-UHZQHWJISA-N. The full InChI is InChI=1S/C51H64N4O7Si/c1-6-61-39-31-29-38(30-32-39)34-43-48(58)54-44(35-37-20-11-7-12-21-37)50(60)55-33-19-27-45(55)49(59)52-42(47(57)53-43)26-17-10-18-28-46(56)36(2)62-63(51(3,4)5,40-22-13-8-14-23-40)41-24-15-9-16-25-41/h7-9,11-16,20-25,29-32,36,42-45H,6,10,17-19,26-28,33-35H2,1-5H3,(H,52,59)(H,53,57)(H,54,58)/t36-,42-,43+,44-,45+/m0/s1.

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

(3S,6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-[(4-ethoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 873.18 g/mol, XLogP of 5.81, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R)-3-benzyl-9-[(7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-[(4-ethoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146031977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).