[5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide

C46H49BrF3N2O6P — CID 172994561

About [5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide

[5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide (PubChem CID 172994561) has the molecular formula C46H49BrF3N2O6P and a molecular weight of 893.78 g/mol. Its IUPAC name is [5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide.

Molecular Properties

• Compound Name: [5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide
• PubChem CID: 172994561
• Molecular Formula: C46H49BrF3N2O6P
• Molecular Weight: 893.78 g/mol
• Exact Mass: 892.25
• IUPAC Name: [5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide
• SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(=O)CCCC[P+](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]32.[Br-]
• InChI: InChI=1S/C46H49F3N2O6P.BrH/c1-5-44-24-8-26-51-27-25-45(40(44)51)37-23-16-33(55-3)29-38(37)50(2)41(45)46(54,43(53)56-4)42(44)57-39(52)9-6-7-28-58(34-17-10-30(47)11-18-34,35-19-12-31(48)13-20-35)36-21-14-32(49)15-22-36;/h8,10-24,29,40-42,54H,5-7,9,25-28H2,1-4H3;1H/q+1;/p-1/t40-,41+,42+,44+,45+,46-;/m0./s1
• InChIKey: GJNVAXKBXVCYPJ-OSKKVLOPSA-M
• XLogP: 3.21
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	893.78
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide?

The IUPAC name of [5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide (CID 172994561) is [5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide.

What is the SMILES notation for [5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide?

The canonical SMILES for [5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide is CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(=O)CCCC[P+](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]32.[Br-].

What is the InChIKey of [5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide?

The InChIKey is GJNVAXKBXVCYPJ-OSKKVLOPSA-M. The full InChI is InChI=1S/C46H49F3N2O6P.BrH/c1-5-44-24-8-26-51-27-25-45(40(44)51)37-23-16-33(55-3)29-38(37)50(2)41(45)46(54,43(53)56-4)42(44)57-39(52)9-6-7-28-58(34-17-10-30(47)11-18-34,35-19-12-31(48)13-20-35)36-21-14-32(49)15-22-36;/h8,10-24,29,40-42,54H,5-7,9,25-28H2,1-4H3;1H/q+1;/p-1/t40-,41+,42+,44+,45+,46-;/m0./s1.

What are the key properties of [5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide?

[5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide has a molecular weight of 893.78 g/mol, XLogP of 3.21, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl]oxy]-5-oxopentyl]-tris(4-fluorophenyl)phosphanium bromide is sourced from PubChem (CID 172994561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).