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

C65H96FN3O11P+ — CID 59445551

IUPACtert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-3-dimethylphosphoryloxyphenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)CC(O)c1ccc(C[N+]2(C)CCN(CC(=O)[C@@]34O[C@H](C5CCCCC5)O[C@@H]3C[C@H]3[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]34C)CC2)c(OP(C)(C)=O)c1
InChIInChI=1S/C65H96FN3O11P/c1-61(2,3)79-60(74)68(32-18-9-10-19-37-76-38-20-17-23-46-21-13-11-14-22-46)43-54(71)48-26-27-49(55(39-48)80-81(7,8)75)45-69(6)35-33-67(34-36-69)44-57(73)65-58(77-59(78-65)47-24-15-12-16-25-47)41-53-52-29-28-50-40-51(70)30-31-62(50,4)64(52,66)56(72)42-63(53,65)5/h11,13-14,21-22,26-27,30-31,39-40,47,52-54,56,58-59,71-72H,9-10,12,15-20,23-25,28-29,32-38,41-45H2,1-8H3/q+1/t52-,53-,54?,56-,58+,59+,62-,63-,64-,65+/m0/s1
InChIKeyUNKWKPGNAJBPFR-WBUBXMCZSA-N
MW1145.46 g/mol
LogP11.35
Rot. Bonds23

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

tert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-3-dimethylphosphoryloxyphenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate (PubChem CID 59445551) has the molecular formula C65H96FN3O11P+ and a molecular weight of 1145.46 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-3-dimethylphosphoryloxyphenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-3-dimethylphosphoryloxyphenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate
PubChem CID59445551
Molecular FormulaC65H96FN3O11P+
Molecular Weight1145.46 g/mol
Exact Mass1144.68
IUPAC Nametert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-3-dimethylphosphoryloxyphenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)CC(O)c1ccc(C[N+]2(C)CCN(CC(=O)[C@@]34O[C@H](C5CCCCC5)O[C@@H]3C[C@H]3[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]34C)CC2)c(OP(C)(C)=O)c1
InChIInChI=1S/C65H96FN3O11P/c1-61(2,3)79-60(74)68(32-18-9-10-19-37-76-38-20-17-23-46-21-13-11-14-22-46)43-54(71)48-26-27-49(55(39-48)80-81(7,8)75)45-69(6)35-33-67(34-36-69)44-57(73)65-58(77-59(78-65)47-24-15-12-16-25-47)41-53-52-29-28-50-40-51(70)30-31-62(50,4)64(52,66)56(72)42-63(53,65)5/h11,13-14,21-22,26-27,30-31,39-40,47,52-54,56,58-59,71-72H,9-10,12,15-20,23-25,28-29,32-38,41-45H2,1-8H3/q+1/t52-,53-,54?,56-,58+,59+,62-,63-,64-,65+/m0/s1
InChIKeyUNKWKPGNAJBPFR-WBUBXMCZSA-N
XLogP11.35
TPSA161.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.46
LogP ≤ 511.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-3-dimethylphosphoryloxyphenyl]-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-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-3-dimethylphosphoryloxyphenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-3-dimethylphosphoryloxyphenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate (CID 59445551) is tert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-3-dimethylphosphoryloxyphenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-3-dimethylphosphoryloxyphenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-3-dimethylphosphoryloxyphenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate is CC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)CC(O)c1ccc(C[N+]2(C)CCN(CC(=O)[C@@]34O[C@H](C5CCCCC5)O[C@@H]3C[C@H]3[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]34C)CC2)c(OP(C)(C)=O)c1.
What is the InChIKey of tert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-3-dimethylphosphoryloxyphenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The InChIKey is UNKWKPGNAJBPFR-WBUBXMCZSA-N. The full InChI is InChI=1S/C65H96FN3O11P/c1-61(2,3)79-60(74)68(32-18-9-10-19-37-76-38-20-17-23-46-21-13-11-14-22-46)43-54(71)48-26-27-49(55(39-48)80-81(7,8)75)45-69(6)35-33-67(34-36-69)44-57(73)65-58(77-59(78-65)47-24-15-12-16-25-47)41-53-52-29-28-50-40-51(70)30-31-62(50,4)64(52,66)56(72)42-63(53,65)5/h11,13-14,21-22,26-27,30-31,39-40,47,52-54,56,58-59,71-72H,9-10,12,15-20,23-25,28-29,32-38,41-45H2,1-8H3/q+1/t52-,53-,54?,56-,58+,59+,62-,63-,64-,65+/m0/s1.
What are the key properties of tert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-3-dimethylphosphoryloxyphenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
tert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-3-dimethylphosphoryloxyphenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate has a molecular weight of 1145.46 g/mol, XLogP of 11.35, 23 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-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-1-methylpiperazin-1-ium-1-yl]methyl]-3-dimethylphosphoryloxyphenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate is sourced from PubChem (CID 59445551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).