[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]-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-oxoethoxy]-oxido-oxophosphanium

C47H59BrN3O13P — CID 169276308

About [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]-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-oxoethoxy]-oxido-oxophosphanium

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]-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-oxoethoxy]-oxido-oxophosphanium (PubChem CID 169276308) has the molecular formula C47H59BrN3O13P and a molecular weight of 984.87 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]-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-oxoethoxy]-oxido-oxophosphanium.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]-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-oxoethoxy]-oxido-oxophosphanium
• PubChem CID: 169276308
• Molecular Formula: C47H59BrN3O13P
• Molecular Weight: 984.87 g/mol
• Exact Mass: 983.30
• IUPAC Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]-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-oxoethoxy]-oxido-oxophosphanium
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)CNC(=O)CBr)C(=O)NC12CC(Cc3ccc([C@@H]4O[C@@H]5C[C@H]6[C@@H]7CCC8=CC(=O)C=C[C@]8(C)[C@H]7[C@@H](O)C[C@]6(C)[C@]5(C(=O)CO[P+](=O)[O-])O4)cc3)(C1)C2
• InChI: InChI=1S/C47H59BrN3O13P/c1-42(2,3)63-38(57)13-12-32(50-37(56)21-49-36(55)20-48)40(58)51-46-23-45(24-46,25-46)18-26-6-8-27(9-7-26)41-62-35-17-31-30-11-10-28-16-29(52)14-15-43(28,4)39(30)33(53)19-44(31,5)47(35,64-41)34(54)22-61-65(59)60/h6-9,14-16,30-33,35,39,41,53H,10-13,17-25H2,1-5H3,(H,49,55)(H,50,56)(H,51,58)/t30-,31-,32-,33-,35+,39+,41+,43-,44-,45?,46?,47+/m0/s1
• InChIKey: RCQIQDRMXSLBFX-MRJUODHUSA-N
• XLogP: 4.03
• TPSA: 235.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.87
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]-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-oxoethoxy]-oxido-oxophosphanium?

The IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]-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-oxoethoxy]-oxido-oxophosphanium (CID 169276308) is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]-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-oxoethoxy]-oxido-oxophosphanium.

What is the SMILES notation for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]-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-oxoethoxy]-oxido-oxophosphanium?

The canonical SMILES for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]-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-oxoethoxy]-oxido-oxophosphanium is CC(C)(C)OC(=O)CC[C@H](NC(=O)CNC(=O)CBr)C(=O)NC12CC(Cc3ccc([C@@H]4O[C@@H]5C[C@H]6[C@@H]7CCC8=CC(=O)C=C[C@]8(C)[C@H]7[C@@H](O)C[C@]6(C)[C@]5(C(=O)CO[P+](=O)[O-])O4)cc3)(C1)C2.

What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]-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-oxoethoxy]-oxido-oxophosphanium?

The InChIKey is RCQIQDRMXSLBFX-MRJUODHUSA-N. The full InChI is InChI=1S/C47H59BrN3O13P/c1-42(2,3)63-38(57)13-12-32(50-37(56)21-49-36(55)20-48)40(58)51-46-23-45(24-46,25-46)18-26-6-8-27(9-7-26)41-62-35-17-31-30-11-10-28-16-29(52)14-15-43(28,4)39(30)33(53)19-44(31,5)47(35,64-41)34(54)22-61-65(59)60/h6-9,14-16,30-33,35,39,41,53H,10-13,17-25H2,1-5H3,(H,49,55)(H,50,56)(H,51,58)/t30-,31-,32-,33-,35+,39+,41+,43-,44-,45?,46?,47+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]-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-oxoethoxy]-oxido-oxophosphanium?

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]-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-oxoethoxy]-oxido-oxophosphanium has a molecular weight of 984.87 g/mol, XLogP of 4.03, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-[[(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-1-bicyclo[1.1.1]pentanyl]methyl]phenyl]-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-oxoethoxy]-oxido-oxophosphanium is sourced from PubChem (CID 169276308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).