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

C45H58N4O6Si — CID 146032015

About (3S,6R,9S,12R)-3-benzyl-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-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-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 146032015) has the molecular formula C45H58N4O6Si and a molecular weight of 779.07 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3-benzyl-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-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-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 146032015
• Molecular Formula: C45H58N4O6Si
• Molecular Weight: 779.07 g/mol
• Exact Mass: 778.41
• IUPAC Name: (3S,6R,9S,12R)-3-benzyl-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-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](CCC/C=C/C(=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/C45H58N4O6Si/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/h8-10,12-17,19,21-26,29,32,36-38H,7,11,18,20,27-28,30-31H2,1-6H3,(H,46,52)(H,47,54)(H,48,51)/b29-19+/t32-,36-,37-,38+,45+/m0/s1
• InChIKey: XYZDAJHMBQAVHB-RCRHSZAWSA-N
• XLogP: 4.75
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.07
LogP ≤ 5	4.75
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R)-3-benzyl-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-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-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 146032015) is (3S,6R,9S,12R)-3-benzyl-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-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-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-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-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-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](CCC/C=C/C(=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-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is XYZDAJHMBQAVHB-RCRHSZAWSA-N. The full InChI is InChI=1S/C45H58N4O6Si/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/h8-10,12-17,19,21-26,29,32,36-38H,7,11,18,20,27-28,30-31H2,1-6H3,(H,46,52)(H,47,54)(H,48,51)/b29-19+/t32-,36-,37-,38+,45+/m0/s1.

What are the key properties of (3S,6R,9S,12R)-3-benzyl-9-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-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-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 779.07 g/mol, XLogP of 4.75, 13 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-[(E,7S)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 146032015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).