tert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate

C66H82FNO11PS+ — CID 59445515

IUPACtert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(O)c1ccc(OP(C)(C)=O)c(C[S+]2CCC([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)COC(c4ccccc4)(c4ccccc4)c4ccccc4)O3)CC2)c1)C(C)(C)C
InChIInChI=1S/C66H82FNO11PS/c1-60(2,3)68(59(73)78-61(4,5)6)40-53(70)44-26-29-54(79-80(9,10)74)45(36-44)42-81-34-31-43(32-35-81)58-76-57-38-52-51-28-27-49-37-50(69)30-33-62(49,7)65(51,67)55(71)39-63(52,8)66(57,77-58)56(72)41-75-64(46-20-14-11-15-21-46,47-22-16-12-17-23-47)48-24-18-13-19-25-48/h11-26,29-30,33,36-37,43,51-53,55,57-58,70-71H,27-28,31-32,34-35,38-42H2,1-10H3/q+1/t43?,51-,52-,53?,55-,57+,58+,62-,63-,65-,66+,81?/m0/s1
InChIKeyPEPKFPMSFQQMNB-IMGJTYKGSA-N
MW1147.42 g/mol
LogP12.24
Rot. Bonds15

About tert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate

tert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate (PubChem CID 59445515) has the molecular formula C66H82FNO11PS+ and a molecular weight of 1147.42 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate
PubChem CID59445515
Molecular FormulaC66H82FNO11PS+
Molecular Weight1147.42 g/mol
Exact Mass1146.53
IUPAC Nametert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(O)c1ccc(OP(C)(C)=O)c(C[S+]2CCC([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)COC(c4ccccc4)(c4ccccc4)c4ccccc4)O3)CC2)c1)C(C)(C)C
InChIInChI=1S/C66H82FNO11PS/c1-60(2,3)68(59(73)78-61(4,5)6)40-53(70)44-26-29-54(79-80(9,10)74)45(36-44)42-81-34-31-43(32-35-81)58-76-57-38-52-51-28-27-49-37-50(69)30-33-62(49,7)65(51,67)55(71)39-63(52,8)66(57,77-58)56(72)41-75-64(46-20-14-11-15-21-46,47-22-16-12-17-23-47)48-24-18-13-19-25-48/h11-26,29-30,33,36-37,43,51-53,55,57-58,70-71H,27-28,31-32,34-35,38-42H2,1-10H3/q+1/t43?,51-,52-,53?,55-,57+,58+,62-,63-,65-,66+,81?/m0/s1
InChIKeyPEPKFPMSFQQMNB-IMGJTYKGSA-N
XLogP12.24
TPSA158.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.42
LogP ≤ 512.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate (CID 59445515) is tert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N(CC(O)c1ccc(OP(C)(C)=O)c(C[S+]2CCC([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)COC(c4ccccc4)(c4ccccc4)c4ccccc4)O3)CC2)c1)C(C)(C)C.
What is the InChIKey of tert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate?
The InChIKey is PEPKFPMSFQQMNB-IMGJTYKGSA-N. The full InChI is InChI=1S/C66H82FNO11PS/c1-60(2,3)68(59(73)78-61(4,5)6)40-53(70)44-26-29-54(79-80(9,10)74)45(36-44)42-81-34-31-43(32-35-81)58-76-57-38-52-51-28-27-49-37-50(69)30-33-62(49,7)65(51,67)55(71)39-63(52,8)66(57,77-58)56(72)41-75-64(46-20-14-11-15-21-46,47-22-16-12-17-23-47)48-24-18-13-19-25-48/h11-26,29-30,33,36-37,43,51-53,55,57-58,70-71H,27-28,31-32,34-35,38-42H2,1-10H3/q+1/t43?,51-,52-,53?,55-,57+,58+,62-,63-,65-,66+,81?/m0/s1.
What are the key properties of tert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate?
tert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate has a molecular weight of 1147.42 g/mol, XLogP of 12.24, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[2-[4-dimethylphosphoryloxy-3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]thian-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 59445515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).