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

C46H66N4O6Si — CID 90793075

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

(3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxonon-4-enyl]-3-(cyclohexylmethyl)-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 90793075) has the molecular formula C46H66N4O6Si and a molecular weight of 799.14 g/mol. Its IUPAC name is (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxonon-4-enyl]-3-(cyclohexylmethyl)-6-ethyl-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxonon-4-enyl]-3-(cyclohexylmethyl)-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 90793075
• Molecular Formula: C46H66N4O6Si
• Molecular Weight: 799.14 g/mol
• Exact Mass: 798.48
• IUPAC Name: (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxonon-4-enyl]-3-(cyclohexylmethyl)-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)C=CCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@](C)(CC)NC1=O
• InChI: InChI=1S/C46H66N4O6Si/c1-7-40(56-57(45(3,4)5,34-24-15-10-16-25-34)35-26-17-11-18-27-35)39(51)30-20-12-19-28-36-41(52)49-46(6,8-2)44(55)48-37(32-33-22-13-9-14-23-33)43(54)50-31-21-29-38(50)42(53)47-36/h10-11,15-18,20,24-27,30,33,36-38,40H,7-9,12-14,19,21-23,28-29,31-32H2,1-6H3,(H,47,53)(H,48,55)(H,49,52)/t36-,37-,38+,40+,46-/m0/s1
• InChIKey: DENAIACURYMQRA-BBPIIBCFSA-N
• XLogP: 5.87
• 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	799.14
LogP ≤ 5	5.87
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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxonon-4-enyl]-3-(cyclohexylmethyl)-6-ethyl-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxonon-4-enyl]-3-(cyclohexylmethyl)-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 90793075) is (3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxonon-4-enyl]-3-(cyclohexylmethyl)-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,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxonon-4-enyl]-3-(cyclohexylmethyl)-6-ethyl-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-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxonon-4-enyl]-3-(cyclohexylmethyl)-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)C=CCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2CCCCC2)NC(=O)[C@](C)(CC)NC1=O.

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

The InChIKey is DENAIACURYMQRA-BBPIIBCFSA-N. The full InChI is InChI=1S/C46H66N4O6Si/c1-7-40(56-57(45(3,4)5,34-24-15-10-16-25-34)35-26-17-11-18-27-35)39(51)30-20-12-19-28-36-41(52)49-46(6,8-2)44(55)48-37(32-33-22-13-9-14-23-33)43(54)50-31-21-29-38(50)42(53)47-36/h10-11,15-18,20,24-27,30,33,36-38,40H,7-9,12-14,19,21-23,28-29,31-32H2,1-6H3,(H,47,53)(H,48,55)(H,49,52)/t36-,37-,38+,40+,46-/m0/s1.

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

(3S,6S,9S,12R)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxonon-4-enyl]-3-(cyclohexylmethyl)-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 799.14 g/mol, XLogP of 5.87, 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)-9-[(7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxonon-4-enyl]-3-(cyclohexylmethyl)-6-ethyl-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 90793075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).