tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate

C49H69FN4O9Si2 — CID 153449097

About tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate

tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate (PubChem CID 153449097) has the molecular formula C49H69FN4O9Si2 and a molecular weight of 933.28 g/mol. Its IUPAC name is tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate
• PubChem CID: 153449097
• Molecular Formula: C49H69FN4O9Si2
• Molecular Weight: 933.28 g/mol
• Exact Mass: 932.46
• IUPAC Name: tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate
• SMILES: CN[C@@H]1c2onc(O[Si](C)(C)C(C)(C)C)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(F)c5c(c4OCc4ccccc4)N(C(=O)OC(C)(C)C)CCC5N(C)C)C[C@H]3C[C@@H]12
• InChI: InChI=1S/C49H69FN4O9Si2/c1-46(2,3)60-45(58)54-23-22-31(53(11)12)34-36(50)29-24-28-25-30-37(51-10)40-35(44(52-61-40)62-64(13,14)47(4,5)6)43(57)49(30,63-65(15,16)48(7,8)9)42(56)32(28)39(55)33(29)41(38(34)54)59-26-27-20-18-17-19-21-27/h17-21,28,30-31,37,51,55H,22-26H2,1-16H3/t28-,30-,31?,37-,49-/m0/s1
• InChIKey: YDISSNJIYJZZPM-VBXMDSBGSA-N
• XLogP: 10.47
• TPSA: 152.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.28
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate?

The IUPAC name of tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate (CID 153449097) is tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate.

What is the SMILES notation for tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate?

The canonical SMILES for tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate is CN[C@@H]1c2onc(O[Si](C)(C)C(C)(C)C)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(c(F)c5c(c4OCc4ccccc4)N(C(=O)OC(C)(C)C)CCC5N(C)C)C[C@H]3C[C@@H]12.

What is the InChIKey of tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate?

The InChIKey is YDISSNJIYJZZPM-VBXMDSBGSA-N. The full InChI is InChI=1S/C49H69FN4O9Si2/c1-46(2,3)60-45(58)54-23-22-31(53(11)12)34-36(50)29-24-28-25-30-37(51-10)40-35(44(52-61-40)62-64(13,14)47(4,5)6)43(57)49(30,63-65(15,16)48(7,8)9)42(56)32(28)39(55)33(29)41(38(34)54)59-26-27-20-18-17-19-21-27/h17-21,28,30-31,37,51,55H,22-26H2,1-16H3/t28-,30-,31?,37-,49-/m0/s1.

What are the key properties of tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate?

tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate has a molecular weight of 933.28 g/mol, XLogP of 10.47, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (14R,16S,17S,24S)-21,24-bis[[tert-butyl(dimethyl)silyl]oxy]-9-(dimethylamino)-11-fluoro-2-hydroxy-17-(methylamino)-23,25-dioxo-4-phenylmethoxy-19-oxa-6,20-diazahexacyclo[12.11.0.03,12.05,10.016,24.018,22]pentacosa-1,3(12),4,10,18(22),20-hexaene-6-carboxylate is sourced from PubChem (CID 153449097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).