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]-N-[6-(4-phenylbutoxy)hexyl]carbamate

C78H98FNO12PS+ — CID 59445514

IUPACtert-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]-N-[6-(4-phenylbutoxy)hexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)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
InChIInChI=1S/C78H98FNO12PS/c1-73(2,3)91-72(85)80(43-23-8-9-24-44-87-45-25-22-28-55-26-14-10-15-27-55)52-66(82)57-35-38-67(92-93(6,7)86)58(48-57)54-94-46-40-56(41-47-94)71-89-70-50-65-64-37-36-62-49-63(81)39-42-74(62,4)77(64,79)68(83)51-75(65,5)78(70,90-71)69(84)53-88-76(59-29-16-11-17-30-59,60-31-18-12-19-32-60)61-33-20-13-21-34-61/h10-21,26-27,29-35,38-39,42,48-49,56,64-66,68,70-71,82-83H,8-9,22-25,28,36-37,40-41,43-47,50-54H2,1-7H3/q+1/t56?,64-,65-,66?,68-,70+,71+,74-,75-,77-,78+,94?/m0/s1
InChIKeyRXZGANUROFTHNP-OVALTIGDSA-N
MW1323.68 g/mol
LogP15.04
Rot. Bonds27

About 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]-N-[6-(4-phenylbutoxy)hexyl]carbamate

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]-N-[6-(4-phenylbutoxy)hexyl]carbamate (PubChem CID 59445514) has the molecular formula C78H98FNO12PS+ and a molecular weight of 1323.68 g/mol. Its IUPAC name is 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]-N-[6-(4-phenylbutoxy)hexyl]carbamate.

Molecular Properties

Compound Nametert-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]-N-[6-(4-phenylbutoxy)hexyl]carbamate
PubChem CID59445514
Molecular FormulaC78H98FNO12PS+
Molecular Weight1323.68 g/mol
Exact Mass1322.65
IUPAC Nametert-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]-N-[6-(4-phenylbutoxy)hexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)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
InChIInChI=1S/C78H98FNO12PS/c1-73(2,3)91-72(85)80(43-23-8-9-24-44-87-45-25-22-28-55-26-14-10-15-27-55)52-66(82)57-35-38-67(92-93(6,7)86)58(48-57)54-94-46-40-56(41-47-94)71-89-70-50-65-64-37-36-62-49-63(81)39-42-74(62,4)77(64,79)68(83)51-75(65,5)78(70,90-71)69(84)53-88-76(59-29-16-11-17-30-59,60-31-18-12-19-32-60)61-33-20-13-21-34-61/h10-21,26-27,29-35,38-39,42,48-49,56,64-66,68,70-71,82-83H,8-9,22-25,28,36-37,40-41,43-47,50-54H2,1-7H3/q+1/t56?,64-,65-,66?,68-,70+,71+,74-,75-,77-,78+,94?/m0/s1
InChIKeyRXZGANUROFTHNP-OVALTIGDSA-N
XLogP15.04
TPSA167.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.68
LogP ≤ 515.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[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]-N-[6-(4-phenylbutoxy)hexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The IUPAC name of 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]-N-[6-(4-phenylbutoxy)hexyl]carbamate (CID 59445514) is 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]-N-[6-(4-phenylbutoxy)hexyl]carbamate.
What is the SMILES notation for 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]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The canonical SMILES for 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]-N-[6-(4-phenylbutoxy)hexyl]carbamate is CC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)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.
What is the InChIKey of 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]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The InChIKey is RXZGANUROFTHNP-OVALTIGDSA-N. The full InChI is InChI=1S/C78H98FNO12PS/c1-73(2,3)91-72(85)80(43-23-8-9-24-44-87-45-25-22-28-55-26-14-10-15-27-55)52-66(82)57-35-38-67(92-93(6,7)86)58(48-57)54-94-46-40-56(41-47-94)71-89-70-50-65-64-37-36-62-49-63(81)39-42-74(62,4)77(64,79)68(83)51-75(65,5)78(70,90-71)69(84)53-88-76(59-29-16-11-17-30-59,60-31-18-12-19-32-60)61-33-20-13-21-34-61/h10-21,26-27,29-35,38-39,42,48-49,56,64-66,68,70-71,82-83H,8-9,22-25,28,36-37,40-41,43-47,50-54H2,1-7H3/q+1/t56?,64-,65-,66?,68-,70+,71+,74-,75-,77-,78+,94?/m0/s1.
What are the key properties of 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]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
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]-N-[6-(4-phenylbutoxy)hexyl]carbamate has a molecular weight of 1323.68 g/mol, XLogP of 15.04, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-[6-(4-phenylbutoxy)hexyl]carbamate is sourced from PubChem (CID 59445514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).