CID 165011655

C88H124B2F3N21NaO16S — CID 165011655

IUPAC—
SMILESC.CC1CCC=C(OS(=O)(=O)C(F)(F)F)N1C(=O)OC(C)(C)C.CNc1ccc(B(O)O)cn1.CNc1ccc(C2=CCCC(C)N2C(=O)OC(C)(C)C)cn1.CNc1ccc(C2=NC(C)CCC2)cn1.CNc1ccc(C2CCCC(C)N2)cn1.CNc1ccc([C@@H]2CCC[C@H](C)N2C(=O)C(=O)Nc2cncc(C(N)=O)c2)cn1.NC(=O)c1cncc(NC(=O)C(=O)O)c1.[B].[H-].[Na+]
InChIInChI=1S/C20H24N6O3.C17H25N3O2.C12H18F3NO5S.C12H19N3.C12H17N3.C8H7N3O4.C6H9BN2O2.CH4.B.Na.H/c1-12-4-3-5-16(13-6-7-17(22-2)24-10-13)26(12)20(29)19(28)25-15-8-14(18(21)27)9-23-11-15;1-12-7-6-8-14(13-9-10-15(18-5)19-11-13)20(12)16(21)22-17(2,3)4;1-8-6-5-7-9(21-22(18,19)12(13,14)15)16(8)10(17)20-11(2,3)4;2*1-9-4-3-5-11(15-9)10-6-7-12(13-2)14-8-10;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15;1-8-6-3-2-5(4-9-6)7(10)11;;;;/h6-12,16H,3-5H2,1-2H3,(H2,21,27)(H,22,24)(H,25,28);8-12H,6-7H2,1-5H3,(H,18,19);7-8H,5-6H2,1-4H3;6-9,11,15H,3-5H2,1-2H3,(H,13,14);6-9H,3-5H2,1-2H3,(H,13,14);1-3H,(H2,9,12)(H,11,13)(H,14,15);2-4,10-11H,1H3,(H,8,9);1H4;;;/q;;;;;;;;;+1;-1/t12-,16-;;;;;;;;;;/m0........../s1
InChIKeyRYKUMHQBLZOBQZ-LGQAVUSMSA-N
MW1865.77 g/mol
LogP8.88
Rot. Bonds16

About CID 165011655

CID 165011655 (PubChem CID 165011655) has the molecular formula C88H124B2F3N21NaO16S and a molecular weight of 1865.77 g/mol.

Molecular Properties

Compound NameCID 165011655
PubChem CID165011655
Molecular FormulaC88H124B2F3N21NaO16S
Molecular Weight1865.77 g/mol
Exact Mass1864.93
IUPAC Name—
SMILESC.CC1CCC=C(OS(=O)(=O)C(F)(F)F)N1C(=O)OC(C)(C)C.CNc1ccc(B(O)O)cn1.CNc1ccc(C2=CCCC(C)N2C(=O)OC(C)(C)C)cn1.CNc1ccc(C2=NC(C)CCC2)cn1.CNc1ccc(C2CCCC(C)N2)cn1.CNc1ccc([C@@H]2CCC[C@H](C)N2C(=O)C(=O)Nc2cncc(C(N)=O)c2)cn1.NC(=O)c1cncc(NC(=O)C(=O)O)c1.[B].[H-].[Na+]
InChIInChI=1S/C20H24N6O3.C17H25N3O2.C12H18F3NO5S.C12H19N3.C12H17N3.C8H7N3O4.C6H9BN2O2.CH4.B.Na.H/c1-12-4-3-5-16(13-6-7-17(22-2)24-10-13)26(12)20(29)19(28)25-15-8-14(18(21)27)9-23-11-15;1-12-7-6-8-14(13-9-10-15(18-5)19-11-13)20(12)16(21)22-17(2,3)4;1-8-6-5-7-9(21-22(18,19)12(13,14)15)16(8)10(17)20-11(2,3)4;2*1-9-4-3-5-11(15-9)10-6-7-12(13-2)14-8-10;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15;1-8-6-3-2-5(4-9-6)7(10)11;;;;/h6-12,16H,3-5H2,1-2H3,(H2,21,27)(H,22,24)(H,25,28);8-12H,6-7H2,1-5H3,(H,18,19);7-8H,5-6H2,1-4H3;6-9,11,15H,3-5H2,1-2H3,(H,13,14);6-9H,3-5H2,1-2H3,(H,13,14);1-3H,(H2,9,12)(H,11,13)(H,14,15);2-4,10-11H,1H3,(H,8,9);1H4;;;/q;;;;;;;;;+1;-1/t12-,16-;;;;;;;;;;/m0........../s1
InChIKeyRYKUMHQBLZOBQZ-LGQAVUSMSA-N
XLogP8.88
TPSA519.67 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds16
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001865.77
LogP ≤ 58.88
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165011655?
The IUPAC name of CID 165011655 (CID 165011655) is not available.
What is the SMILES notation for CID 165011655?
The canonical SMILES for CID 165011655 is C.CC1CCC=C(OS(=O)(=O)C(F)(F)F)N1C(=O)OC(C)(C)C.CNc1ccc(B(O)O)cn1.CNc1ccc(C2=CCCC(C)N2C(=O)OC(C)(C)C)cn1.CNc1ccc(C2=NC(C)CCC2)cn1.CNc1ccc(C2CCCC(C)N2)cn1.CNc1ccc([C@@H]2CCC[C@H](C)N2C(=O)C(=O)Nc2cncc(C(N)=O)c2)cn1.NC(=O)c1cncc(NC(=O)C(=O)O)c1.[B].[H-].[Na+].
What is the InChIKey of CID 165011655?
The InChIKey is RYKUMHQBLZOBQZ-LGQAVUSMSA-N. The full InChI is InChI=1S/C20H24N6O3.C17H25N3O2.C12H18F3NO5S.C12H19N3.C12H17N3.C8H7N3O4.C6H9BN2O2.CH4.B.Na.H/c1-12-4-3-5-16(13-6-7-17(22-2)24-10-13)26(12)20(29)19(28)25-15-8-14(18(21)27)9-23-11-15;1-12-7-6-8-14(13-9-10-15(18-5)19-11-13)20(12)16(21)22-17(2,3)4;1-8-6-5-7-9(21-22(18,19)12(13,14)15)16(8)10(17)20-11(2,3)4;2*1-9-4-3-5-11(15-9)10-6-7-12(13-2)14-8-10;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15;1-8-6-3-2-5(4-9-6)7(10)11;;;;/h6-12,16H,3-5H2,1-2H3,(H2,21,27)(H,22,24)(H,25,28);8-12H,6-7H2,1-5H3,(H,18,19);7-8H,5-6H2,1-4H3;6-9,11,15H,3-5H2,1-2H3,(H,13,14);6-9H,3-5H2,1-2H3,(H,13,14);1-3H,(H2,9,12)(H,11,13)(H,14,15);2-4,10-11H,1H3,(H,8,9);1H4;;;/q;;;;;;;;;+1;-1/t12-,16-;;;;;;;;;;/m0........../s1.
What are the key properties of CID 165011655?
CID 165011655 has a molecular weight of 1865.77 g/mol, XLogP of 8.88, 16 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165011655 is sourced from PubChem (CID 165011655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).