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

C39H56N4O6Si — CID 102296399

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

(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 102296399) has the molecular formula C39H56N4O6Si and a molecular weight of 704.99 g/mol. Its IUPAC name is (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 102296399
• Molecular Formula: C39H56N4O6Si
• Molecular Weight: 704.99 g/mol
• Exact Mass: 704.40
• IUPAC Name: (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C39H56N4O6Si/c1-27(49-50(5,6)39(2,3)4)34(44)23-15-9-14-21-30-35(45)41-31(25-28-17-10-7-11-18-28)36(46)42-32(26-29-19-12-8-13-20-29)38(48)43-24-16-22-33(43)37(47)40-30/h7-8,10-13,17-20,27,30-33H,9,14-16,21-26H2,1-6H3,(H,40,47)(H,41,45)(H,42,46)/t27-,30+,31+,32+,33-/m1/s1
• InChIKey: AIPJRTWATJURMK-WOCWBZQBSA-N
• XLogP: 4.86
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.99
LogP ≤ 5	4.86
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(dimethyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 102296399) is (3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

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

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

The InChIKey is AIPJRTWATJURMK-WOCWBZQBSA-N. The full InChI is InChI=1S/C39H56N4O6Si/c1-27(49-50(5,6)39(2,3)4)34(44)23-15-9-14-21-30-35(45)41-31(25-28-17-10-7-11-18-28)36(46)42-32(26-29-19-12-8-13-20-29)38(48)43-24-16-22-33(43)37(47)40-30/h7-8,10-13,17-20,27,30-33H,9,14-16,21-26H2,1-6H3,(H,40,47)(H,41,45)(H,42,46)/t27-,30+,31+,32+,33-/m1/s1.

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

(3S,6S,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(dimethyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 704.99 g/mol, XLogP of 4.86, 13 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(dimethyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 102296399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).