(4E,8S,9S,10E,12S,13S,14S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-8,14,19-trimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one

C43H67NO8Si — CID 135795238

About (4E,8S,9S,10E,12S,13S,14S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-8,14,19-trimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one

(4E,8S,9S,10E,12S,13S,14S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-8,14,19-trimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one (PubChem CID 135795238) has the molecular formula C43H67NO8Si and a molecular weight of 754.09 g/mol. Its IUPAC name is (4E,8S,9S,10E,12S,13S,14S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-8,14,19-trimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one.

Molecular Properties

• Compound Name: (4E,8S,9S,10E,12S,13S,14S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-8,14,19-trimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one
• PubChem CID: 135795238
• Molecular Formula: C43H67NO8Si
• Molecular Weight: 754.09 g/mol
• Exact Mass: 753.46
• IUPAC Name: (4E,8S,9S,10E,12S,13S,14S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-8,14,19-trimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one
• SMILES: COCO[C@@H]1[C@@H](OC)C[C@H](C)Cc2cc(cc(OCc3ccccc3)c2OC)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H]1C
• InChI: InChI=1S/C43H67NO8Si/c1-29-22-34-25-35(26-38(41(34)49-11)50-27-33-19-15-14-16-20-33)44-42(45)30(2)18-17-21-36(47-9)40(52-53(12,13)43(5,6)7)32(4)24-31(3)39(51-28-46-8)37(23-29)48-10/h14-16,18-20,24-26,29,31,36-37,39-40H,17,21-23,27-28H2,1-13H3,(H,44,45)/b30-18+,32-24+/t29-,31+,36+,37+,39+,40+/m1/s1
• InChIKey: YQJBZQSTXLVKSP-BRMNEFHISA-N
• XLogP: 9.51
• TPSA: 93.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.09
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,8S,9S,10E,12S,13S,14S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-8,14,19-trimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one?

The IUPAC name of (4E,8S,9S,10E,12S,13S,14S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-8,14,19-trimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one (CID 135795238) is (4E,8S,9S,10E,12S,13S,14S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-8,14,19-trimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one.

What is the SMILES notation for (4E,8S,9S,10E,12S,13S,14S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-8,14,19-trimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one?

The canonical SMILES for (4E,8S,9S,10E,12S,13S,14S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-8,14,19-trimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one is COCO[C@@H]1[C@@H](OC)C[C@H](C)Cc2cc(cc(OCc3ccccc3)c2OC)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)/C(C)=C/[C@@H]1C.

What is the InChIKey of (4E,8S,9S,10E,12S,13S,14S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-8,14,19-trimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one?

The InChIKey is YQJBZQSTXLVKSP-BRMNEFHISA-N. The full InChI is InChI=1S/C43H67NO8Si/c1-29-22-34-25-35(26-38(41(34)49-11)50-27-33-19-15-14-16-20-33)44-42(45)30(2)18-17-21-36(47-9)40(52-53(12,13)43(5,6)7)32(4)24-31(3)39(51-28-46-8)37(23-29)48-10/h14-16,18-20,24-26,29,31,36-37,39-40H,17,21-23,27-28H2,1-13H3,(H,44,45)/b30-18+,32-24+/t29-,31+,36+,37+,39+,40+/m1/s1.

What are the key properties of (4E,8S,9S,10E,12S,13S,14S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-8,14,19-trimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one?

(4E,8S,9S,10E,12S,13S,14S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-8,14,19-trimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one has a molecular weight of 754.09 g/mol, XLogP of 9.51, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,8S,9S,10E,12S,13S,14S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-8,14,19-trimethoxy-13-(methoxymethoxy)-4,10,12,16-tetramethyl-20-phenylmethoxy-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one is sourced from PubChem (CID 135795238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).