tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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

C48H59N3O9Si — CID 53261185

IUPACtert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(cc5ccc(CN6CCCC6)cc5c4OC(=O)OC(C)(C)C)C[C@H]3C[C@@H]12
InChIInChI=1S/C48H59N3O9Si/c1-46(2,3)58-45(55)57-40-33-22-29(26-51-20-14-15-21-51)18-19-30(33)23-31-24-32-25-34-38(50(7)8)41-37(44(49-59-41)56-27-28-16-12-11-13-17-28)43(54)48(34,60-61(9,10)47(4,5)6)42(53)36(32)39(52)35(31)40/h11-13,16-19,22-23,32,34,38,52H,14-15,20-21,24-27H2,1-10H3/t32-,34-,38-,48-/m0/s1
InChIKeyJCIGYGUBIJIELI-GMXRQWCRSA-N
MW850.10 g/mol
LogP9.61
Rot. Bonds9

About tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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 53261185) has the molecular formula C48H59N3O9Si and a molecular weight of 850.10 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-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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 Nametert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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 CID53261185
Molecular FormulaC48H59N3O9Si
Molecular Weight850.10 g/mol
Exact Mass849.40
IUPAC Nametert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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
SMILESCN(C)[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)c4c(cc5ccc(CN6CCCC6)cc5c4OC(=O)OC(C)(C)C)C[C@H]3C[C@@H]12
InChIInChI=1S/C48H59N3O9Si/c1-46(2,3)58-45(55)57-40-33-22-29(26-51-20-14-15-21-51)18-19-30(33)23-31-24-32-25-34-38(50(7)8)41-37(44(49-59-41)56-27-28-16-12-11-13-17-28)43(54)48(34,60-61(9,10)47(4,5)6)42(53)36(32)39(52)35(31)40/h11-13,16-19,22-23,32,34,38,52H,14-15,20-21,24-27H2,1-10H3/t32-,34-,38-,48-/m0/s1
InChIKeyJCIGYGUBIJIELI-GMXRQWCRSA-N
XLogP9.61
TPSA140.87 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.10
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

Analyze tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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 with MolForge

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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-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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 53261185) is tert-butyl [(14R,16S,17S,24S)-24-[tert-butyl(dimethyl)silyl]oxy-17-(dimethylamino)-2-hydroxy-23,25-dioxo-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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(CN6CCCC6)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-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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 JCIGYGUBIJIELI-GMXRQWCRSA-N. The full InChI is InChI=1S/C48H59N3O9Si/c1-46(2,3)58-45(55)57-40-33-22-29(26-51-20-14-15-21-51)18-19-30(33)23-31-24-32-25-34-38(50(7)8)41-37(44(49-59-41)56-27-28-16-12-11-13-17-28)43(54)48(34,60-61(9,10)47(4,5)6)42(53)36(32)39(52)35(31)40/h11-13,16-19,22-23,32,34,38,52H,14-15,20-21,24-27H2,1-10H3/t32-,34-,38-,48-/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-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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 850.10 g/mol, XLogP of 9.61, 9 rotatable bonds, 1 hydrogen bond donors, and 12 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-21-phenylmethoxy-7-(pyrrolidin-1-ylmethyl)-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 53261185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).