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

C48H62N4O7Si — CID 58726368

About (3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[(4-prop-2-enoxyphenyl)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-6-methyl-3-[(4-prop-2-enoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726368) has the molecular formula C48H62N4O7Si and a molecular weight of 835.13 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-6-methyl-3-[(4-prop-2-enoxyphenyl)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-6-methyl-3-[(4-prop-2-enoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726368
• Molecular Formula: C48H62N4O7Si
• Molecular Weight: 835.13 g/mol
• Exact Mass: 834.44
• IUPAC Name: (3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[(4-prop-2-enoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: C=CCOc1ccc(C[C@@H]2NC(=O)[C@](C)(CC)NC(=O)[C@H](CCC/C=C/C(=O)[C@@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)NC(=O)[C@H]3CCCN3C2=O)cc1
• InChI: InChI=1S/C48H62N4O7Si/c1-8-32-58-36-29-27-35(28-30-36)33-40-45(56)52-31-19-25-41(52)44(55)49-39(43(54)51-48(7,9-2)46(57)50-40)24-17-12-18-26-42(53)34(3)59-60(47(4,5)6,37-20-13-10-14-21-37)38-22-15-11-16-23-38/h8,10-11,13-16,18,20-23,26-30,34,39-41H,1,9,12,17,19,24-25,31-33H2,2-7H3,(H,49,55)(H,50,57)(H,51,54)/b26-18+/t34-,39+,40+,41-,48+/m1/s1
• InChIKey: GXXNYPCMDDMDFZ-KJCNXNMLSA-N
• XLogP: 5.31
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.13
LogP ≤ 5	5.31
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': 'isolated_alkene', '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-6-methyl-3-[(4-prop-2-enoxyphenyl)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-6-methyl-3-[(4-prop-2-enoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726368) is (3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[(4-prop-2-enoxyphenyl)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-6-methyl-3-[(4-prop-2-enoxyphenyl)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-6-methyl-3-[(4-prop-2-enoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is C=CCOc1ccc(C[C@@H]2NC(=O)[C@](C)(CC)NC(=O)[C@H](CCC/C=C/C(=O)[C@@H](C)O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)NC(=O)[C@H]3CCCN3C2=O)cc1.

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

The InChIKey is GXXNYPCMDDMDFZ-KJCNXNMLSA-N. The full InChI is InChI=1S/C48H62N4O7Si/c1-8-32-58-36-29-27-35(28-30-36)33-40-45(56)52-31-19-25-41(52)44(55)49-39(43(54)51-48(7,9-2)46(57)50-40)24-17-12-18-26-42(53)34(3)59-60(47(4,5)6,37-20-13-10-14-21-37)38-22-15-11-16-23-38/h8,10-11,13-16,18,20-23,26-30,34,39-41H,1,9,12,17,19,24-25,31-33H2,2-7H3,(H,49,55)(H,50,57)(H,51,54)/b26-18+/t34-,39+,40+,41-,48+/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-6-methyl-3-[(4-prop-2-enoxyphenyl)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-6-methyl-3-[(4-prop-2-enoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 835.13 g/mol, XLogP of 5.31, 16 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-6-methyl-3-[(4-prop-2-enoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).