CID 159998091

C99H135B5Cl12F3N7NaO27U — CID 159998091

IUPAC—
SMILESC.CC(C)C[C@@H](B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(F)(F)F.CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1.CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.COB(C)[C@@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)CC(C)C.NC(=O)O.NCC(=O)O.NCl.O=C(Cl)c1cc(Cl)ccc1Cl.O=C(O)CNC(=O)c1cc(Cl)ccc1Cl.[3H][B][3H].[Na+].[OH-].[U]
InChIInChI=1S/C25H34BCl2NO4.C21H24BCl2NO9.C17H24BCl2NO3.C16H26BF3O2.C9H7Cl2NO3.C7H3Cl3O.C2H5NO2.CH3NO2.CH4.BH2.ClH2N.Na.H2O.U/c1-14(2)8-16(11-18(30)13-29-23(31)19-12-17(27)6-7-20(19)28)26-32-22-10-15-9-21(24(15,3)4)25(22,5)33-26;1-11(2)5-12(22-33-18(29)9-21(34-22,20(31)32)8-17(27)28)6-14(26)10-25-19(30)15-7-13(23)3-4-16(15)24;1-11(2)7-12(18(3)24-4)8-14(22)10-21-17(23)15-9-13(19)5-6-16(15)20;1-9(2)6-12(16(18,19)20)17-21-13-8-10-7-11(14(10,3)4)15(13,5)22-17;10-5-1-2-7(11)6(3-5)9(15)12-4-8(13)14;8-4-1-2-6(9)5(3-4)7(10)11;3-1-2(4)5;2-1(3)4;;;1-2;;;/h6-7,12,14-16,21-22H,8-11,13H2,1-5H3,(H,29,31);3-4,7,11-12H,5-6,8-10H2,1-2H3,(H,25,30)(H,27,28)(H,31,32);5-6,9,11-12H,7-8,10H2,1-4H3,(H,21,23);9-13H,6-8H2,1-5H3;1-3H,4H2,(H,12,15)(H,13,14);1-3H;1,3H2,(H,4,5);2H2,(H,3,4);1H4;1H2;2H2;;1H2;/q;;;;;;;;;;;+1;;/p-1/t15-,16+,21-,22+,25-;12-,21?;12-;10-,11-,12+,13+,15-;;;;;;;;;;/m0110........../s1/i;;;;;;;;;1T2;;;;
InChIKeySTBURBUSBJWZRK-CQOZLKSHSA-M
MW2656.72 g/mol
LogP18.21
Rot. Bonds36

About CID 159998091

CID 159998091 (PubChem CID 159998091) has the molecular formula C99H135B5Cl12F3N7NaO27U and a molecular weight of 2656.72 g/mol.

Molecular Properties

Compound NameCID 159998091
PubChem CID159998091
Molecular FormulaC99H135B5Cl12F3N7NaO27U
Molecular Weight2656.72 g/mol
Exact Mass2650.67
IUPAC Name—
SMILESC.CC(C)C[C@@H](B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(F)(F)F.CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1.CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.COB(C)[C@@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)CC(C)C.NC(=O)O.NCC(=O)O.NCl.O=C(Cl)c1cc(Cl)ccc1Cl.O=C(O)CNC(=O)c1cc(Cl)ccc1Cl.[3H][B][3H].[Na+].[OH-].[U]
InChIInChI=1S/C25H34BCl2NO4.C21H24BCl2NO9.C17H24BCl2NO3.C16H26BF3O2.C9H7Cl2NO3.C7H3Cl3O.C2H5NO2.CH3NO2.CH4.BH2.ClH2N.Na.H2O.U/c1-14(2)8-16(11-18(30)13-29-23(31)19-12-17(27)6-7-20(19)28)26-32-22-10-15-9-21(24(15,3)4)25(22,5)33-26;1-11(2)5-12(22-33-18(29)9-21(34-22,20(31)32)8-17(27)28)6-14(26)10-25-19(30)15-7-13(23)3-4-16(15)24;1-11(2)7-12(18(3)24-4)8-14(22)10-21-17(23)15-9-13(19)5-6-16(15)20;1-9(2)6-12(16(18,19)20)17-21-13-8-10-7-11(14(10,3)4)15(13,5)22-17;10-5-1-2-7(11)6(3-5)9(15)12-4-8(13)14;8-4-1-2-6(9)5(3-4)7(10)11;3-1-2(4)5;2-1(3)4;;;1-2;;;/h6-7,12,14-16,21-22H,8-11,13H2,1-5H3,(H,29,31);3-4,7,11-12H,5-6,8-10H2,1-2H3,(H,25,30)(H,27,28)(H,31,32);5-6,9,11-12H,7-8,10H2,1-4H3,(H,21,23);9-13H,6-8H2,1-5H3;1-3H,4H2,(H,12,15)(H,13,14);1-3H;1,3H2,(H,4,5);2H2,(H,3,4);1H4;1H2;2H2;;1H2;/q;;;;;;;;;;;+1;;/p-1/t15-,16+,21-,22+,25-;12-,21?;12-;10-,11-,12+,13+,15-;;;;;;;;;;/m0110........../s1/i;;;;;;;;;1T2;;;;
InChIKeySTBURBUSBJWZRK-CQOZLKSHSA-M
XLogP18.21
TPSA560.92 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002656.72
LogP ≤ 518.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159998091?
The IUPAC name of CID 159998091 (CID 159998091) is not available.
What is the SMILES notation for CID 159998091?
The canonical SMILES for CID 159998091 is C.CC(C)C[C@@H](B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(F)(F)F.CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1.CC(C)C[C@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.COB(C)[C@@H](CC(=O)CNC(=O)c1cc(Cl)ccc1Cl)CC(C)C.NC(=O)O.NCC(=O)O.NCl.O=C(Cl)c1cc(Cl)ccc1Cl.O=C(O)CNC(=O)c1cc(Cl)ccc1Cl.[3H][B][3H].[Na+].[OH-].[U].
What is the InChIKey of CID 159998091?
The InChIKey is STBURBUSBJWZRK-CQOZLKSHSA-M. The full InChI is InChI=1S/C25H34BCl2NO4.C21H24BCl2NO9.C17H24BCl2NO3.C16H26BF3O2.C9H7Cl2NO3.C7H3Cl3O.C2H5NO2.CH3NO2.CH4.BH2.ClH2N.Na.H2O.U/c1-14(2)8-16(11-18(30)13-29-23(31)19-12-17(27)6-7-20(19)28)26-32-22-10-15-9-21(24(15,3)4)25(22,5)33-26;1-11(2)5-12(22-33-18(29)9-21(34-22,20(31)32)8-17(27)28)6-14(26)10-25-19(30)15-7-13(23)3-4-16(15)24;1-11(2)7-12(18(3)24-4)8-14(22)10-21-17(23)15-9-13(19)5-6-16(15)20;1-9(2)6-12(16(18,19)20)17-21-13-8-10-7-11(14(10,3)4)15(13,5)22-17;10-5-1-2-7(11)6(3-5)9(15)12-4-8(13)14;8-4-1-2-6(9)5(3-4)7(10)11;3-1-2(4)5;2-1(3)4;;;1-2;;;/h6-7,12,14-16,21-22H,8-11,13H2,1-5H3,(H,29,31);3-4,7,11-12H,5-6,8-10H2,1-2H3,(H,25,30)(H,27,28)(H,31,32);5-6,9,11-12H,7-8,10H2,1-4H3,(H,21,23);9-13H,6-8H2,1-5H3;1-3H,4H2,(H,12,15)(H,13,14);1-3H;1,3H2,(H,4,5);2H2,(H,3,4);1H4;1H2;2H2;;1H2;/q;;;;;;;;;;;+1;;/p-1/t15-,16+,21-,22+,25-;12-,21?;12-;10-,11-,12+,13+,15-;;;;;;;;;;/m0110........../s1/i;;;;;;;;;1T2;;;;.
What are the key properties of CID 159998091?
CID 159998091 has a molecular weight of 2656.72 g/mol, XLogP of 18.21, 36 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159998091 is sourced from PubChem (CID 159998091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).