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

C46H60N4O7Si — CID 58726444

About (3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-3-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726444) has the molecular formula C46H60N4O7Si and a molecular weight of 809.09 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-methoxyphenyl)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-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726444
• Molecular Formula: C46H60N4O7Si
• Molecular Weight: 809.09 g/mol
• Exact Mass: 808.42
• IUPAC Name: (3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-3-[(4-methoxyphenyl)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(OC)cc2)NC1=O
• InChI: InChI=1S/C46H60N4O7Si/c1-8-46(6)44(55)48-38(31-33-26-28-34(56-7)29-27-33)43(54)50-30-18-24-39(50)42(53)47-37(41(52)49-46)23-16-11-17-25-40(51)32(2)57-58(45(3,4)5,35-19-12-9-13-20-35)36-21-14-10-15-22-36/h9-10,12-15,17,19-22,25-29,32,37-39H,8,11,16,18,23-24,30-31H2,1-7H3,(H,47,53)(H,48,55)(H,49,52)/b25-17+/t32-,37+,38+,39-,46+/m1/s1
• InChIKey: RQNNQOISAVNCPB-VVWDDVRISA-N
• XLogP: 4.76
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	809.09
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)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-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726444) is (3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-3-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)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-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is RQNNQOISAVNCPB-VVWDDVRISA-N. The full InChI is InChI=1S/C46H60N4O7Si/c1-8-46(6)44(55)48-38(31-33-26-28-34(56-7)29-27-33)43(54)50-30-18-24-39(50)42(53)47-37(41(52)49-46)23-16-11-17-25-40(51)32(2)57-58(45(3,4)5,35-19-12-9-13-20-35)36-21-14-10-15-22-36/h9-10,12-15,17,19-22,25-29,32,37-39H,8,11,16,18,23-24,30-31H2,1-7H3,(H,47,53)(H,48,55)(H,49,52)/b25-17+/t32-,37+,38+,39-,46+/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-methoxyphenyl)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-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 809.09 g/mol, XLogP of 4.76, 14 rotatable bonds, 3 hydrogen bond donors, and 7 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-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).