(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C50H62N4O6Si — CID 58726062

About (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 58726062) has the molecular formula C50H62N4O6Si and a molecular weight of 843.15 g/mol. Its IUPAC name is (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• PubChem CID: 58726062
• Molecular Formula: C50H62N4O6Si
• Molecular Weight: 843.15 g/mol
• Exact Mass: 842.44
• IUPAC Name: (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-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]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C50H62N4O6Si/c1-36(60-61(50(2,3)4,39-26-14-7-15-27-39)40-28-16-8-17-29-40)45(55)32-19-9-18-30-41-46(56)52-42(34-37-22-10-5-11-23-37)47(57)53-43(35-38-24-12-6-13-25-38)49(59)54-33-21-20-31-44(54)48(58)51-41/h5-8,10-17,22-29,36,41-44H,9,18-21,30-35H2,1-4H3,(H,51,58)(H,52,56)(H,53,57)/t36-,41+,42+,43+,44-/m1/s1
• InChIKey: LWBNPWDMPDAZIZ-SQZZSABQSA-N
• XLogP: 5.81
• 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	5.81
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)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 58726062) is (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-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]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The InChIKey is LWBNPWDMPDAZIZ-SQZZSABQSA-N. The full InChI is InChI=1S/C50H62N4O6Si/c1-36(60-61(50(2,3)4,39-26-14-7-15-27-39)40-28-16-8-17-29-40)45(55)32-19-9-18-30-41-46(56)52-42(34-37-22-10-5-11-23-37)47(57)53-43(35-38-24-12-6-13-25-38)49(59)54-33-21-20-31-44(54)48(58)51-41/h5-8,10-17,22-29,36,41-44H,9,18-21,30-35H2,1-4H3,(H,51,58)(H,52,56)(H,53,57)/t36-,41+,42+,43+,44-/m1/s1.

What are the key properties of (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 843.15 g/mol, XLogP of 5.81, 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)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).