deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one

C43H58BFN2O14 — CID 157428647

About deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one

deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (PubChem CID 157428647) has the molecular formula C43H58BFN2O14 and a molecular weight of 856.75 g/mol. Its IUPAC name is deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
• PubChem CID: 157428647
• Molecular Formula: C43H58BFN2O14
• Molecular Weight: 856.75 g/mol
• Exact Mass: 856.41
• IUPAC Name: deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
• SMILES: CCC1OC(OC(C)=O)[C@@H](Nc2ccc3c(B4OC(C)(C)C(C)(C)O4)cc(=O)oc3c2)C(C)[C@@H]1C.[11CH3]c1cc(=O)oc2cc(N[C@@H]3C(O)OC(CO)[C@@H](O)C3O)ccc12.[2H]CF
• InChI: InChI=1S/C26H36BNO7.C16H19NO7.CH3F/c1-9-20-14(2)15(3)23(24(33-20)31-16(4)29)28-17-10-11-18-19(13-22(30)32-21(18)12-17)27-34-25(5,6)26(7,8)35-27;1-7-4-12(19)23-10-5-8(2-3-9(7)10)17-13-15(21)14(20)11(6-18)24-16(13)22;1-2/h10-15,20,23-24,28H,9H2,1-8H3;2-5,11,13-18,20-22H,6H2,1H3;1H3/t14-,15?,20?,23-,24?;11?,13-,14+,15?,16?;/m00./s1/i;1-1;1D
• InChIKey: BQGMDDYVVWAOMY-BKTQPJNUSA-N
• XLogP: 3.74
• TPSA: 228.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.75
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?

The IUPAC name of deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one (CID 157428647) is deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one.

What is the SMILES notation for deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?

The canonical SMILES for deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is CCC1OC(OC(C)=O)[C@@H](Nc2ccc3c(B4OC(C)(C)C(C)(C)O4)cc(=O)oc3c2)C(C)[C@@H]1C.[11CH3]c1cc(=O)oc2cc(N[C@@H]3C(O)OC(CO)[C@@H](O)C3O)ccc12.[2H]CF.

What is the InChIKey of deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?

The InChIKey is BQGMDDYVVWAOMY-BKTQPJNUSA-N. The full InChI is InChI=1S/C26H36BNO7.C16H19NO7.CH3F/c1-9-20-14(2)15(3)23(24(33-20)31-16(4)29)28-17-10-11-18-19(13-22(30)32-21(18)12-17)27-34-25(5,6)26(7,8)35-27;1-7-4-12(19)23-10-5-8(2-3-9(7)10)17-13-15(21)14(20)11(6-18)24-16(13)22;1-2/h10-15,20,23-24,28H,9H2,1-8H3;2-5,11,13-18,20-22H,6H2,1H3;1H3/t14-,15?,20?,23-,24?;11?,13-,14+,15?,16?;/m00./s1/i;1-1;1D.

What are the key properties of deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one?

deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one has a molecular weight of 856.75 g/mol, XLogP of 3.74, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;[(3S,5S)-6-ethyl-4,5-dimethyl-3-[[2-oxo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-7-yl]amino]oxan-2-yl] acetate;4-(111C)methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one is sourced from PubChem (CID 157428647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).