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

C45H60N4O6Si — CID 58726714

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

(3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726714) has the molecular formula C45H60N4O6Si and a molecular weight of 781.08 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726714
• Molecular Formula: C45H60N4O6Si
• Molecular Weight: 781.08 g/mol
• Exact Mass: 780.43
• IUPAC Name: (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-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]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C45H60N4O6Si/c1-7-45(6)43(54)47-37(31-33-21-12-8-13-22-33)42(53)49-30-20-28-38(49)41(52)46-36(40(51)48-45)27-18-11-19-29-39(50)32(2)55-56(44(3,4)5,34-23-14-9-15-24-34)35-25-16-10-17-26-35/h8-10,12-17,21-26,32,36-38H,7,11,18-20,27-31H2,1-6H3,(H,46,52)(H,47,54)(H,48,51)/t32-,36+,37+,38-,45-/m1/s1
• InChIKey: LQGRAEKWFHDTPM-ZJLPTGPOSA-N
• XLogP: 4.97
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	781.08
LogP ≤ 5	4.97
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-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726714) is (3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-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]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.

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

The InChIKey is LQGRAEKWFHDTPM-ZJLPTGPOSA-N. The full InChI is InChI=1S/C45H60N4O6Si/c1-7-45(6)43(54)47-37(31-33-21-12-8-13-22-33)42(53)49-30-20-28-38(49)41(52)46-36(40(51)48-45)27-18-11-19-29-39(50)32(2)55-56(44(3,4)5,34-23-14-9-15-24-34)35-25-16-10-17-26-35/h8-10,12-17,21-26,32,36-38H,7,11,18-20,27-31H2,1-6H3,(H,46,52)(H,47,54)(H,48,51)/t32-,36+,37+,38-,45-/m1/s1.

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

(3S,6R,9S,12R)-3-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 781.08 g/mol, XLogP of 4.97, 14 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-benzyl-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooctyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).