tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate

C49H54N2O9Si — CID 53260876

About tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate

tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate (PubChem CID 53260876) has the molecular formula C49H54N2O9Si and a molecular weight of 843.06 g/mol. Its IUPAC name is tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate
• PubChem CID: 53260876
• Molecular Formula: C49H54N2O9Si
• Molecular Weight: 843.06 g/mol
• Exact Mass: 842.36
• IUPAC Name: tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate
• SMILES: CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(cc5ccc(-c6ccccc6)cc5c4OC(=O)OC(C)(C)C)C[C@H]3C[C@@H]12
• InChI: InChI=1S/C49H54N2O9Si/c1-47(2,3)58-46(55)57-41-34-25-30(29-19-15-12-16-20-29)21-22-31(34)23-32-24-33-26-35-39(51(7)8)42-38(45(50-59-42)56-27-28-17-13-11-14-18-28)44(54)49(35,60-61(9,10)48(4,5)6)43(53)37(33)40(52)36(32)41/h11-23,25,33,35,39,52H,24,26-27H2,1-10H3/t33-,35-,39-,49-/m0/s1
• InChIKey: WWRKQBHVROOQNP-SPIOTWLCSA-N
• XLogP: 10.68
• TPSA: 137.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.06
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate?

The IUPAC name of tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate (CID 53260876) is tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate.

What is the SMILES notation for tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate?

The canonical SMILES for tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate is CN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(cc5ccc(-c6ccccc6)cc5c4OC(=O)OC(C)(C)C)C[C@H]3C[C@@H]12.

What is the InChIKey of tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate?

The InChIKey is WWRKQBHVROOQNP-SPIOTWLCSA-N. The full InChI is InChI=1S/C49H54N2O9Si/c1-47(2,3)58-46(55)57-41-34-25-30(29-19-15-12-16-20-29)21-22-31(34)23-32-24-33-26-35-39(51(7)8)42-38(45(50-59-42)56-27-28-17-13-11-14-18-28)44(54)49(35,60-61(9,10)48(4,5)6)43(53)37(33)40(52)36(32)41/h11-23,25,33,35,39,52H,24,26-27H2,1-10H3/t33-,35-,39-,49-/m0/s1.

What are the key properties of tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate?

tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate has a molecular weight of 843.06 g/mol, XLogP of 10.68, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-7-phenyl-21-phenylmethoxy-19-oxa-20-azahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,6,8,10,18(22),20-octaen-4-yl] carbonate is sourced from PubChem (CID 53260876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).