[(1S,3S,7S,10R,11S,12S,16R)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate

C39H67N3O6SSi — CID 123581955

About [(1S,3S,7S,10R,11S,12S,16R)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate

[(1S,3S,7S,10R,11S,12S,16R)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate (PubChem CID 123581955) has the molecular formula C39H67N3O6SSi and a molecular weight of 734.13 g/mol. Its IUPAC name is [(1S,3S,7S,10R,11S,12S,16R)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate.

Molecular Properties

• Compound Name: [(1S,3S,7S,10R,11S,12S,16R)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate
• PubChem CID: 123581955
• Molecular Formula: C39H67N3O6SSi
• Molecular Weight: 734.13 g/mol
• Exact Mass: 733.45
• IUPAC Name: [(1S,3S,7S,10R,11S,12S,16R)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate
• SMILES: CC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](OC(=O)CCCCCN)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1
• InChI: InChI=1S/C39H67N3O6SSi/c1-25-17-16-19-39(10)32(47-39)22-30(26(2)21-29-24-49-28(4)41-29)42-33(43)23-31(48-50(11,12)37(5,6)7)38(8,9)36(45)27(3)35(25)46-34(44)18-14-13-15-20-40/h21,24-25,27,30-32,35H,13-20,22-23,40H2,1-12H3,(H,42,43)/t25-,27+,30-,31-,32-,35-,39+/m0/s1
• InChIKey: GQCIKDFZJSZWGM-LXNJBUPASA-N
• XLogP: 8.15
• TPSA: 133.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.13
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,10R,11S,12S,16R)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate?

The IUPAC name of [(1S,3S,7S,10R,11S,12S,16R)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate (CID 123581955) is [(1S,3S,7S,10R,11S,12S,16R)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate.

What is the SMILES notation for [(1S,3S,7S,10R,11S,12S,16R)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate?

The canonical SMILES for [(1S,3S,7S,10R,11S,12S,16R)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate is CC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](OC(=O)CCCCCN)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)N1.

What is the InChIKey of [(1S,3S,7S,10R,11S,12S,16R)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate?

The InChIKey is GQCIKDFZJSZWGM-LXNJBUPASA-N. The full InChI is InChI=1S/C39H67N3O6SSi/c1-25-17-16-19-39(10)32(47-39)22-30(26(2)21-29-24-49-28(4)41-29)42-33(43)23-31(48-50(11,12)37(5,6)7)38(8,9)36(45)27(3)35(25)46-34(44)18-14-13-15-20-40/h21,24-25,27,30-32,35H,13-20,22-23,40H2,1-12H3,(H,42,43)/t25-,27+,30-,31-,32-,35-,39+/m0/s1.

What are the key properties of [(1S,3S,7S,10R,11S,12S,16R)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate?

[(1S,3S,7S,10R,11S,12S,16R)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate has a molecular weight of 734.13 g/mol, XLogP of 8.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,7S,10R,11S,12S,16R)-7-[tert-butyl(dimethyl)silyl]oxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl] 6-aminohexanoate is sourced from PubChem (CID 123581955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).