tert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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

C65H97N3O11P+ — CID 59445623

IUPACtert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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@H]5[C@@H](O)C[C@@]34C)CC2)c(OP(C)(C)=O)c1
InChIInChI=1S/C65H97N3O11P/c1-62(2,3)78-61(73)67(32-18-9-10-19-37-75-38-20-17-23-46-21-13-11-14-22-46)43-55(71)48-26-27-49(56(39-48)79-80(7,8)74)45-68(6)35-33-66(34-36-68)44-57(72)65-58(76-60(77-65)47-24-15-12-16-25-47)41-53-52-29-28-50-40-51(69)30-31-63(50,4)59(52)54(70)42-64(53,65)5/h11,13-14,21-22,26-27,30-31,39-40,47,52-55,58-60,70-71H,9-10,12,15-20,23-25,28-29,32-38,41-45H2,1-8H3/q+1/t52-,53-,54-,55?,58+,59+,60+,63-,64-,65+/m0/s1
InChIKeyVXAJCMNIROMSAG-ARZSWUDZSA-N
MW1127.47 g/mol
LogP11.25
Rot. Bonds23

About tert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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,12S,13R)-6-cyclohexyl-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 59445623) has the molecular formula C65H97N3O11P+ and a molecular weight of 1127.47 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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,12S,13R)-6-cyclohexyl-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 CID59445623
Molecular FormulaC65H97N3O11P+
Molecular Weight1127.47 g/mol
Exact Mass1126.69
IUPAC Nametert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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@H]5[C@@H](O)C[C@@]34C)CC2)c(OP(C)(C)=O)c1
InChIInChI=1S/C65H97N3O11P/c1-62(2,3)78-61(73)67(32-18-9-10-19-37-75-38-20-17-23-46-21-13-11-14-22-46)43-55(71)48-26-27-49(56(39-48)79-80(7,8)74)45-68(6)35-33-66(34-36-68)44-57(72)65-58(76-60(77-65)47-24-15-12-16-25-47)41-53-52-29-28-50-40-51(69)30-31-63(50,4)59(52)54(70)42-64(53,65)5/h11,13-14,21-22,26-27,30-31,39-40,47,52-55,58-60,70-71H,9-10,12,15-20,23-25,28-29,32-38,41-45H2,1-8H3/q+1/t52-,53-,54-,55?,58+,59+,60+,63-,64-,65+/m0/s1
InChIKeyVXAJCMNIROMSAG-ARZSWUDZSA-N
XLogP11.25
TPSA161.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.47
LogP ≤ 511.25
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,12S,13R)-6-cyclohexyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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,12S,13R)-6-cyclohexyl-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 59445623) is tert-butyl N-[2-[4-[[4-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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,12S,13R)-6-cyclohexyl-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,12S,13R)-6-cyclohexyl-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@H]5[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,12S,13R)-6-cyclohexyl-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 VXAJCMNIROMSAG-ARZSWUDZSA-N. The full InChI is InChI=1S/C65H97N3O11P/c1-62(2,3)78-61(73)67(32-18-9-10-19-37-75-38-20-17-23-46-21-13-11-14-22-46)43-55(71)48-26-27-49(56(39-48)79-80(7,8)74)45-68(6)35-33-66(34-36-68)44-57(72)65-58(76-60(77-65)47-24-15-12-16-25-47)41-53-52-29-28-50-40-51(69)30-31-63(50,4)59(52)54(70)42-64(53,65)5/h11,13-14,21-22,26-27,30-31,39-40,47,52-55,58-60,70-71H,9-10,12,15-20,23-25,28-29,32-38,41-45H2,1-8H3/q+1/t52-,53-,54-,55?,58+,59+,60+,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,12S,13R)-6-cyclohexyl-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,12S,13R)-6-cyclohexyl-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 1127.47 g/mol, XLogP of 11.25, 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,12S,13R)-6-cyclohexyl-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 59445623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).