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

C46H62N4O6Si — CID 58726078

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

(3S,6S,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 58726078) has the molecular formula C46H62N4O6Si and a molecular weight of 795.11 g/mol. Its IUPAC name is (3S,6S,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• PubChem CID: 58726078
• Molecular Formula: C46H62N4O6Si
• Molecular Weight: 795.11 g/mol
• Exact Mass: 794.44
• IUPAC Name: (3S,6S,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C46H62N4O6Si/c1-7-46(6)44(55)48-38(32-34-22-12-8-13-23-34)43(54)50-31-21-20-29-39(50)42(53)47-37(41(52)49-46)28-18-11-19-30-40(51)33(2)56-57(45(3,4)5,35-24-14-9-15-25-35)36-26-16-10-17-27-36/h8-10,12-17,22-27,33,37-39H,7,11,18-21,28-32H2,1-6H3,(H,47,53)(H,48,55)(H,49,52)/t33-,37+,38+,39-,46+/m1/s1
• InChIKey: PIOUVJPFVTUGIQ-MJWZFYIXSA-N
• XLogP: 5.36
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.11
LogP ≤ 5	5.36
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-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 58726078) is (3S,6S,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-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-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.

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

The InChIKey is PIOUVJPFVTUGIQ-MJWZFYIXSA-N. The full InChI is InChI=1S/C46H62N4O6Si/c1-7-46(6)44(55)48-38(32-34-22-12-8-13-23-34)43(54)50-31-21-20-29-39(50)42(53)47-37(41(52)49-46)28-18-11-19-30-40(51)33(2)56-57(45(3,4)5,35-24-14-9-15-25-35)36-26-16-10-17-27-36/h8-10,12-17,22-27,33,37-39H,7,11,18-21,28-32H2,1-6H3,(H,47,53)(H,48,55)(H,49,52)/t33-,37+,38+,39-,46+/m1/s1.

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

(3S,6S,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 795.11 g/mol, XLogP of 5.36, 14 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-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).