tert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-yl] carbonate

C39H47FN2O9Si — CID 56950694

IUPACtert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-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(OC(=O)OC(C)(C)C)ccc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C39H47FN2O9Si/c1-37(2,3)49-36(46)48-26-17-16-25(40)23-18-22-19-24-30(42(7)8)32-29(35(41-50-32)47-20-21-14-12-11-13-15-21)34(45)39(24,51-52(9,10)38(4,5)6)33(44)27(22)31(43)28(23)26/h11-17,22,24,30,43H,18-20H2,1-10H3/t22-,24-,30-,39-/m0/s1
InChIKeyGIPWWHXDVMSXAC-JHKYAHIZSA-N
MW734.89 g/mol
LogP8.00
Rot. Bonds7

About tert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-yl] carbonate

tert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-yl] carbonate (PubChem CID 56950694) has the molecular formula C39H47FN2O9Si and a molecular weight of 734.89 g/mol. Its IUPAC name is tert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-yl] carbonate
PubChem CID56950694
Molecular FormulaC39H47FN2O9Si
Molecular Weight734.89 g/mol
Exact Mass734.30
IUPAC Nametert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-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(OC(=O)OC(C)(C)C)ccc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C39H47FN2O9Si/c1-37(2,3)49-36(46)48-26-17-16-25(40)23-18-22-19-24-30(42(7)8)32-29(35(41-50-32)47-20-21-14-12-11-13-15-21)34(45)39(24,51-52(9,10)38(4,5)6)33(44)27(22)31(43)28(23)26/h11-17,22,24,30,43H,18-20H2,1-10H3/t22-,24-,30-,39-/m0/s1
InChIKeyGIPWWHXDVMSXAC-JHKYAHIZSA-N
XLogP8.00
TPSA137.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.89
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-yl] carbonate?
The IUPAC name of tert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-yl] carbonate (CID 56950694) is tert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-yl] carbonate.
What is the SMILES notation for tert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-yl] carbonate?
The canonical SMILES for tert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-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(OC(=O)OC(C)(C)C)ccc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of tert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-yl] carbonate?
The InChIKey is GIPWWHXDVMSXAC-JHKYAHIZSA-N. The full InChI is InChI=1S/C39H47FN2O9Si/c1-37(2,3)49-36(46)48-26-17-16-25(40)23-18-22-19-24-30(42(7)8)32-29(35(41-50-32)47-20-21-14-12-11-13-15-21)34(45)39(24,51-52(9,10)38(4,5)6)33(44)27(22)31(43)28(23)26/h11-17,22,24,30,43H,18-20H2,1-10H3/t22-,24-,30-,39-/m0/s1.
What are the key properties of tert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-yl] carbonate?
tert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-yl] carbonate has a molecular weight of 734.89 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1R,3S,4S,11S)-11-[tert-butyl(dimethyl)silyl]oxy-4-(dimethylamino)-19-fluoro-14-hydroxy-10,12-dioxo-8-phenylmethoxy-6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-5(9),7,13,15,17,19-hexaen-16-yl] carbonate is sourced from PubChem (CID 56950694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).