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

C49H60N4O6Si — CID 58726424

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

(3S,6R,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726424) has the molecular formula C49H60N4O6Si and a molecular weight of 829.13 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726424
• Molecular Formula: C49H60N4O6Si
• Molecular Weight: 829.13 g/mol
• Exact Mass: 828.43
• IUPAC Name: (3S,6R,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-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@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C49H60N4O6Si/c1-35(59-60(49(2,3)4,38-25-14-7-15-26-38)39-27-16-8-17-28-39)44(54)31-19-9-18-29-40-45(55)51-41(33-36-21-10-5-11-22-36)46(56)52-42(34-37-23-12-6-13-24-37)48(58)53-32-20-30-43(53)47(57)50-40/h5-8,10-17,21-28,35,40-43H,9,18-20,29-34H2,1-4H3,(H,50,57)(H,51,55)(H,52,56)/t35-,40+,41-,42+,43-/m1/s1
• InChIKey: ZGFSDESBYHNYED-CPIMFUQQSA-N
• XLogP: 5.42
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.13
LogP ≤ 5	5.42
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)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6R,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726424) is (3S,6R,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)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,6R,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

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

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

The InChIKey is ZGFSDESBYHNYED-CPIMFUQQSA-N. The full InChI is InChI=1S/C49H60N4O6Si/c1-35(59-60(49(2,3)4,38-25-14-7-15-26-38)39-27-16-8-17-28-39)44(54)31-19-9-18-29-40-45(55)51-41(33-36-21-10-5-11-22-36)46(56)52-42(34-37-23-12-6-13-24-37)48(58)53-32-20-30-43(53)47(57)50-40/h5-8,10-17,21-28,35,40-43H,9,18-20,29-34H2,1-4H3,(H,50,57)(H,51,55)(H,52,56)/t35-,40+,41-,42+,43-/m1/s1.

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

(3S,6R,9S,12R)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 829.13 g/mol, XLogP of 5.42, 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)-3,6-dibenzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).