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

C45H57FN4O6Si — CID 58725984

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

(3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-3-[(4-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58725984) has the molecular formula C45H57FN4O6Si and a molecular weight of 797.06 g/mol. Its IUPAC name is (3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-3-[(4-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-3-[(4-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58725984
• Molecular Formula: C45H57FN4O6Si
• Molecular Weight: 797.06 g/mol
• Exact Mass: 796.40
• IUPAC Name: (3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-3-[(4-fluorophenyl)methyl]-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](Cc2ccc(F)cc2)NC1=O
• InChI: InChI=1S/C45H57FN4O6Si/c1-7-45(6)43(55)48-37(30-32-25-27-33(46)28-26-32)42(54)50-29-17-23-38(50)41(53)47-36(40(52)49-45)22-15-10-16-24-39(51)31(2)56-57(44(3,4)5,34-18-11-8-12-19-34)35-20-13-9-14-21-35/h8-9,11-14,16,18-21,24-28,31,36-38H,7,10,15,17,22-23,29-30H2,1-6H3,(H,47,53)(H,48,55)(H,49,52)/b24-16+/t31-,36+,37+,38-,45+/m1/s1
• InChIKey: LCWGLVHHFJQEDH-RLPVTLSYSA-N
• XLogP: 4.89
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.06
LogP ≤ 5	4.89
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,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-3-[(4-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-3-[(4-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58725984) is (3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-3-[(4-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-3-[(4-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-3-[(4-fluorophenyl)methyl]-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](Cc2ccc(F)cc2)NC1=O.

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

The InChIKey is LCWGLVHHFJQEDH-RLPVTLSYSA-N. The full InChI is InChI=1S/C45H57FN4O6Si/c1-7-45(6)43(55)48-37(30-32-25-27-33(46)28-26-32)42(54)50-29-17-23-38(50)41(53)47-36(40(52)49-45)22-15-10-16-24-39(51)31(2)56-57(44(3,4)5,34-18-11-8-12-19-34)35-20-13-9-14-21-35/h8-9,11-14,16,18-21,24-28,31,36-38H,7,10,15,17,22-23,29-30H2,1-6H3,(H,47,53)(H,48,55)(H,49,52)/b24-16+/t31-,36+,37+,38-,45+/m1/s1.

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

(3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-3-[(4-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 797.06 g/mol, XLogP of 4.89, 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)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-3-[(4-fluorophenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58725984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).