tert-butyl N-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]carbamate

C53H80FN3O10P+ — CID 59445536

About tert-butyl N-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]carbamate

tert-butyl N-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]carbamate (PubChem CID 59445536) has the molecular formula C53H80FN3O10P+ and a molecular weight of 969.21 g/mol. Its IUPAC name is tert-butyl N-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]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-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]carbamate
• PubChem CID: 59445536
• Molecular Formula: C53H80FN3O10P+
• Molecular Weight: 969.21 g/mol
• Exact Mass: 968.56
• IUPAC Name: tert-butyl N-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]carbamate
• SMILES: CC(C)(C)OC(=O)N(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)C(C)(C)C
• InChI: InChI=1S/C53H80FN3O10P/c1-48(2,3)56(47(62)66-49(4,5)6)31-41(59)35-17-18-36(42(27-35)67-68(10,11)63)33-57(9)25-23-55(24-26-57)32-44(61)53-45(64-46(65-53)34-15-13-12-14-16-34)29-40-39-20-19-37-28-38(58)21-22-50(37,7)52(39,54)43(60)30-51(40,53)8/h17-18,21-22,27-28,34,39-41,43,45-46,59-60H,12-16,19-20,23-26,29-33H2,1-11H3/q+1/t39-,40-,41?,43-,45+,46+,50-,51-,52-,53+/m0/s1
• InChIKey: BFXKVALTZFGWDV-XEUDXTKJSA-N
• XLogP: 8.54
• TPSA: 152.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.21
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-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]carbamate?

The IUPAC name of tert-butyl N-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]carbamate (CID 59445536) is tert-butyl N-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]carbamate.

What is the SMILES notation for tert-butyl N-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]carbamate?

The canonical SMILES for tert-butyl N-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]carbamate is CC(C)(C)OC(=O)N(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)C(C)(C)C.

What is the InChIKey of tert-butyl N-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]carbamate?

The InChIKey is BFXKVALTZFGWDV-XEUDXTKJSA-N. The full InChI is InChI=1S/C53H80FN3O10P/c1-48(2,3)56(47(62)66-49(4,5)6)31-41(59)35-17-18-36(42(27-35)67-68(10,11)63)33-57(9)25-23-55(24-26-57)32-44(61)53-45(64-46(65-53)34-15-13-12-14-16-34)29-40-39-20-19-37-28-38(58)21-22-50(37,7)52(39,54)43(60)30-51(40,53)8/h17-18,21-22,27-28,34,39-41,43,45-46,59-60H,12-16,19-20,23-26,29-33H2,1-11H3/q+1/t39-,40-,41?,43-,45+,46+,50-,51-,52-,53+/m0/s1.

What are the key properties of tert-butyl N-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]carbamate?

tert-butyl N-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]carbamate has a molecular weight of 969.21 g/mol, XLogP of 8.54, 11 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-[[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]carbamate is sourced from PubChem (CID 59445536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).