tert-butyl N-tert-butyl-N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate

C67H85FN2O11P+ — CID 59445562

IUPACtert-butyl N-tert-butyl-N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(O)c1ccc(C[N+]2(C)CCC(C3O[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)c(OP(C)(C)=O)c1)C(C)(C)C
InChIInChI=1S/C67H85FN2O11P/c1-61(2,3)69(60(75)80-62(4,5)6)41-54(72)45-27-28-46(55(37-45)81-82(10,11)76)42-70(9)35-32-44(33-36-70)59-78-58-39-53-52-30-29-50-38-51(71)31-34-63(50,7)66(52,68)56(73)40-64(53,8)67(58,79-59)57(74)43-77-65(47-21-15-12-16-22-47,48-23-17-13-18-24-48)49-25-19-14-20-26-49/h12-28,31,34,37-38,44,52-54,56,58-59,72-73H,29-30,32-33,35-36,39-43H2,1-11H3/q+1/t44?,52-,53-,54?,56-,58+,59?,63-,64-,66-,67+,70?/m0/s1
InChIKeyRAEQNSHJVPRGOC-XRKMILDFSA-N
MW1144.39 g/mol
LogP12.07
Rot. Bonds15

About tert-butyl N-tert-butyl-N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate

tert-butyl N-tert-butyl-N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate (PubChem CID 59445562) has the molecular formula C67H85FN2O11P+ and a molecular weight of 1144.39 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate
PubChem CID59445562
Molecular FormulaC67H85FN2O11P+
Molecular Weight1144.39 g/mol
Exact Mass1143.59
IUPAC Nametert-butyl N-tert-butyl-N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(O)c1ccc(C[N+]2(C)CCC(C3O[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)c(OP(C)(C)=O)c1)C(C)(C)C
InChIInChI=1S/C67H85FN2O11P/c1-61(2,3)69(60(75)80-62(4,5)6)41-54(72)45-27-28-46(55(37-45)81-82(10,11)76)42-70(9)35-32-44(33-36-70)59-78-58-39-53-52-30-29-50-38-51(71)31-34-63(50,7)66(52,68)56(73)40-64(53,8)67(58,79-59)57(74)43-77-65(47-21-15-12-16-22-47,48-23-17-13-18-24-48)49-25-19-14-20-26-49/h12-28,31,34,37-38,44,52-54,56,58-59,72-73H,29-30,32-33,35-36,39-43H2,1-11H3/q+1/t44?,52-,53-,54?,56-,58+,59?,63-,64-,66-,67+,70?/m0/s1
InChIKeyRAEQNSHJVPRGOC-XRKMILDFSA-N
XLogP12.07
TPSA158.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.39
LogP ≤ 512.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl N-tert-butyl-N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-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-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate (CID 59445562) is tert-butyl N-tert-butyl-N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N(CC(O)c1ccc(C[N+]2(C)CCC(C3O[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)c(OP(C)(C)=O)c1)C(C)(C)C.
What is the InChIKey of tert-butyl N-tert-butyl-N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate?
The InChIKey is RAEQNSHJVPRGOC-XRKMILDFSA-N. The full InChI is InChI=1S/C67H85FN2O11P/c1-61(2,3)69(60(75)80-62(4,5)6)41-54(72)45-27-28-46(55(37-45)81-82(10,11)76)42-70(9)35-32-44(33-36-70)59-78-58-39-53-52-30-29-50-38-51(71)31-34-63(50,7)66(52,68)56(73)40-64(53,8)67(58,79-59)57(74)43-77-65(47-21-15-12-16-22-47,48-23-17-13-18-24-48)49-25-19-14-20-26-49/h12-28,31,34,37-38,44,52-54,56,58-59,72-73H,29-30,32-33,35-36,39-43H2,1-11H3/q+1/t44?,52-,53-,54?,56-,58+,59?,63-,64-,66-,67+,70?/m0/s1.
What are the key properties of tert-butyl N-tert-butyl-N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate?
tert-butyl N-tert-butyl-N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate has a molecular weight of 1144.39 g/mol, XLogP of 12.07, 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-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,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]-1-methylpiperidin-1-ium-1-yl]methyl]phenyl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 59445562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).