[(15S,16R,18R)-4-[tert-butyl(dimethyl)silyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 4-methylbenzenesulfonate

C39H41N3O6SSi — CID 11308553

About [(15S,16R,18R)-4-[tert-butyl(dimethyl)silyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 4-methylbenzenesulfonate

[(15S,16R,18R)-4-[tert-butyl(dimethyl)silyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 4-methylbenzenesulfonate (PubChem CID 11308553) has the molecular formula C39H41N3O6SSi and a molecular weight of 707.93 g/mol. Its IUPAC name is [(15S,16R,18R)-4-[tert-butyl(dimethyl)silyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(15S,16R,18R)-4-[tert-butyl(dimethyl)silyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 11308553
• Molecular Formula: C39H41N3O6SSi
• Molecular Weight: 707.93 g/mol
• Exact Mass: 707.25
• IUPAC Name: [(15S,16R,18R)-4-[tert-butyl(dimethyl)silyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@]2(O)C[C@H]3O[C@]2(C)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)N([Si](C)(C)C(C)(C)C)C5)cc1
• InChI: InChI=1S/C39H41N3O6SSi/c1-23-16-18-24(19-17-23)49(45,46)47-22-39(44)20-30-41-28-14-10-8-12-25(28)32-33-27(21-40(36(33)43)50(6,7)37(2,3)4)31-26-13-9-11-15-29(26)42(35(31)34(32)41)38(39,5)48-30/h8-19,30,44H,20-22H2,1-7H3/t30-,38+,39-/m1/s1
• InChIKey: PVFGBTMJTDRJTG-UYQVSLPBSA-N
• XLogP: 7.91
• TPSA: 103.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.93
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(15S,16R,18R)-4-[tert-butyl(dimethyl)silyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [(15S,16R,18R)-4-[tert-butyl(dimethyl)silyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 4-methylbenzenesulfonate (CID 11308553) is [(15S,16R,18R)-4-[tert-butyl(dimethyl)silyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [(15S,16R,18R)-4-[tert-butyl(dimethyl)silyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [(15S,16R,18R)-4-[tert-butyl(dimethyl)silyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@]2(O)C[C@H]3O[C@]2(C)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)N([Si](C)(C)C(C)(C)C)C5)cc1.

What is the InChIKey of [(15S,16R,18R)-4-[tert-butyl(dimethyl)silyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is PVFGBTMJTDRJTG-UYQVSLPBSA-N. The full InChI is InChI=1S/C39H41N3O6SSi/c1-23-16-18-24(19-17-23)49(45,46)47-22-39(44)20-30-41-28-14-10-8-12-25(28)32-33-27(21-40(36(33)43)50(6,7)37(2,3)4)31-26-13-9-11-15-29(26)42(35(31)34(32)41)38(39,5)48-30/h8-19,30,44H,20-22H2,1-7H3/t30-,38+,39-/m1/s1.

What are the key properties of [(15S,16R,18R)-4-[tert-butyl(dimethyl)silyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 4-methylbenzenesulfonate?

[(15S,16R,18R)-4-[tert-butyl(dimethyl)silyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 707.93 g/mol, XLogP of 7.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(15S,16R,18R)-4-[tert-butyl(dimethyl)silyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11308553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).