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

C51H63N5O7Si — CID 58726223

About (3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]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-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726223) has the molecular formula C51H63N5O7Si and a molecular weight of 886.18 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-(pyridin-2-ylmethoxy)phenyl]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-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726223
• Molecular Formula: C51H63N5O7Si
• Molecular Weight: 886.18 g/mol
• Exact Mass: 885.45
• 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-(pyridin-2-ylmethoxy)phenyl]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(OCc3ccccn3)cc2)NC1=O
• InChI: InChI=1S/C51H63N5O7Si/c1-7-51(6)49(61)54-43(34-37-28-30-39(31-29-37)62-35-38-20-17-18-32-52-38)48(60)56-33-19-26-44(56)47(59)53-42(46(58)55-51)25-15-10-16-27-45(57)36(2)63-64(50(3,4)5,40-21-11-8-12-22-40)41-23-13-9-14-24-41/h8-9,11-14,16-18,20-24,27-32,36,42-44H,7,10,15,19,25-26,33-35H2,1-6H3,(H,53,59)(H,54,61)(H,55,58)/b27-16+/t36-,42+,43+,44-,51+/m1/s1
• InChIKey: JXEFJRCSRGUWGN-NYCXHXPLSA-N
• XLogP: 5.72
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.18
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-6-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]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-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726223) is (3S,6S,9S,12R)-9-[(E,7R)-7-[tert-butyl(diphenyl)silyl]oxy-6-oxooct-4-enyl]-6-ethyl-6-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]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-(pyridin-2-ylmethoxy)phenyl]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-(pyridin-2-ylmethoxy)phenyl]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(OCc3ccccn3)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-6-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is JXEFJRCSRGUWGN-NYCXHXPLSA-N. The full InChI is InChI=1S/C51H63N5O7Si/c1-7-51(6)49(61)54-43(34-37-28-30-39(31-29-37)62-35-38-20-17-18-32-52-38)48(60)56-33-19-26-44(56)47(59)53-42(46(58)55-51)25-15-10-16-27-45(57)36(2)63-64(50(3,4)5,40-21-11-8-12-22-40)41-23-13-9-14-24-41/h8-9,11-14,16-18,20-24,27-32,36,42-44H,7,10,15,19,25-26,33-35H2,1-6H3,(H,53,59)(H,54,61)(H,55,58)/b27-16+/t36-,42+,43+,44-,51+/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-(pyridin-2-ylmethoxy)phenyl]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-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 886.18 g/mol, XLogP of 5.72, 16 rotatable bonds, 3 hydrogen bond donors, and 8 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-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).