tert-butyl (7R)-10-amino-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-9-oxodecanoate;tert-butyl (7R)-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-10-[(2-bromoacetyl)amino]-9-oxodecanoate

C118H159BrF4N4O27P2 — CID 159233870

About tert-butyl (7R)-10-amino-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-9-oxodecanoate;tert-butyl (7R)-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-10-[(2-bromoacetyl)amino]-9-oxodecanoate

tert-butyl (7R)-10-amino-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-9-oxodecanoate;tert-butyl (7R)-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-10-[(2-bromoacetyl)amino]-9-oxodecanoate (PubChem CID 159233870) has the molecular formula C118H159BrF4N4O27P2 and a molecular weight of 2283.41 g/mol. Its IUPAC name is tert-butyl (7R)-10-amino-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-9-oxodecanoate;tert-butyl (7R)-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-10-[(2-bromoacetyl)amino]-9-oxodecanoate.

Molecular Properties

• Compound Name: tert-butyl (7R)-10-amino-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-9-oxodecanoate;tert-butyl (7R)-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-10-[(2-bromoacetyl)amino]-9-oxodecanoate
• PubChem CID: 159233870
• Molecular Formula: C118H159BrF4N4O27P2
• Molecular Weight: 2283.41 g/mol
• Exact Mass: 2280.98
• IUPAC Name: tert-butyl (7R)-10-amino-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-9-oxodecanoate;tert-butyl (7R)-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-10-[(2-bromoacetyl)amino]-9-oxodecanoate
• SMILES: CC(C)(C)OC(=O)CCCCC[C@H](CC(=O)CN)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)COP(=O)(OC(C)(C)C)OC(C)(C)C)O3)cc2)c1.CC(C)(C)OC(=O)CCCCC[C@H](CC(=O)CNC(=O)CBr)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)COP(=O)(OC(C)(C)C)OC(C)(C)C)O3)cc2)c1
• InChI: InChI=1S/C60H80BrF2N2O14P.C58H79F2N2O13P/c1-54(2,3)76-51(71)19-14-12-13-17-39(28-42(67)34-64-50(70)33-61)52(72)65-40-18-15-16-37(27-40)26-36-20-22-38(23-21-36)53-75-49-31-43-44-30-46(62)45-29-41(66)24-25-57(45,10)59(44,63)47(68)32-58(43,11)60(49,77-53)48(69)35-74-80(73,78-55(4,5)6)79-56(7,8)9;1-52(2,3)72-49(67)19-14-12-13-17-38(28-41(64)33-61)50(68)62-39-18-15-16-36(27-39)26-35-20-22-37(23-21-35)51-71-48-31-42-43-30-45(59)44-29-40(63)24-25-55(44,10)57(43,60)46(65)32-56(42,11)58(48,73-51)47(66)34-70-76(69,74-53(4,5)6)75-54(7,8)9/h15-16,18,20-25,27,29,39,43-44,46-47,49,53,68H,12-14,17,19,26,28,30-35H2,1-11H3,(H,64,70)(H,65,72);15-16,18,20-25,27,29,38,42-43,45-46,48,51,65H,12-14,17,19,26,28,30-34,61H2,1-11H3,(H,62,68)/t39-,43+,44+,46+,47+,49-,53-,57+,58+,59+,60-;38-,42+,43+,45+,46+,48-,51-,55+,56+,57+,58-/m11/s1
• InChIKey: KTFPYJZCOVEWAQ-TZYOIQDMSA-N
• XLogP: 21.45
• TPSA: 435.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 42
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2283.41
LogP ≤ 5	21.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-10-amino-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-9-oxodecanoate;tert-butyl (7R)-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-10-[(2-bromoacetyl)amino]-9-oxodecanoate?

The IUPAC name of tert-butyl (7R)-10-amino-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-9-oxodecanoate;tert-butyl (7R)-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-10-[(2-bromoacetyl)amino]-9-oxodecanoate (CID 159233870) is tert-butyl (7R)-10-amino-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-9-oxodecanoate;tert-butyl (7R)-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-10-[(2-bromoacetyl)amino]-9-oxodecanoate.

What is the SMILES notation for tert-butyl (7R)-10-amino-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-9-oxodecanoate;tert-butyl (7R)-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-10-[(2-bromoacetyl)amino]-9-oxodecanoate?

The canonical SMILES for tert-butyl (7R)-10-amino-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-9-oxodecanoate;tert-butyl (7R)-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-10-[(2-bromoacetyl)amino]-9-oxodecanoate is CC(C)(C)OC(=O)CCCCC[C@H](CC(=O)CN)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)COP(=O)(OC(C)(C)C)OC(C)(C)C)O3)cc2)c1.CC(C)(C)OC(=O)CCCCC[C@H](CC(=O)CNC(=O)CBr)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)COP(=O)(OC(C)(C)C)OC(C)(C)C)O3)cc2)c1.

What is the InChIKey of tert-butyl (7R)-10-amino-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-9-oxodecanoate;tert-butyl (7R)-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-10-[(2-bromoacetyl)amino]-9-oxodecanoate?

The InChIKey is KTFPYJZCOVEWAQ-TZYOIQDMSA-N. The full InChI is InChI=1S/C60H80BrF2N2O14P.C58H79F2N2O13P/c1-54(2,3)76-51(71)19-14-12-13-17-39(28-42(67)34-64-50(70)33-61)52(72)65-40-18-15-16-37(27-40)26-36-20-22-38(23-21-36)53-75-49-31-43-44-30-46(62)45-29-41(66)24-25-57(45,10)59(44,63)47(68)32-58(43,11)60(49,77-53)48(69)35-74-80(73,78-55(4,5)6)79-56(7,8)9;1-52(2,3)72-49(67)19-14-12-13-17-38(28-41(64)33-61)50(68)62-39-18-15-16-36(27-39)26-35-20-22-37(23-21-35)51-71-48-31-42-43-30-45(59)44-29-40(63)24-25-55(44,10)57(43,60)46(65)32-56(42,11)58(48,73-51)47(66)34-70-76(69,74-53(4,5)6)75-54(7,8)9/h15-16,18,20-25,27,29,39,43-44,46-47,49,53,68H,12-14,17,19,26,28,30-35H2,1-11H3,(H,64,70)(H,65,72);15-16,18,20-25,27,29,38,42-43,45-46,48,51,65H,12-14,17,19,26,28,30-34,61H2,1-11H3,(H,62,68)/t39-,43+,44+,46+,47+,49-,53-,57+,58+,59+,60-;38-,42+,43+,45+,46+,48-,51-,55+,56+,57+,58-/m11/s1.

What are the key properties of tert-butyl (7R)-10-amino-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-9-oxodecanoate;tert-butyl (7R)-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-10-[(2-bromoacetyl)amino]-9-oxodecanoate?

tert-butyl (7R)-10-amino-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-9-oxodecanoate;tert-butyl (7R)-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-10-[(2-bromoacetyl)amino]-9-oxodecanoate has a molecular weight of 2283.41 g/mol, XLogP of 21.45, 42 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-10-amino-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-9-oxodecanoate;tert-butyl (7R)-7-[[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]carbamoyl]-10-[(2-bromoacetyl)amino]-9-oxodecanoate is sourced from PubChem (CID 159233870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).