CID 158961921

C88H143BBr2I2N10NaO28 — CID 158961921

IUPAC—
SMILESC.C.C.C.C.CC(C)(C)OC(=O)N1C2CC2(CO)C[C@H]1C(=O)Nc1cccc(Br)n1.CC(C)(C)OC(=O)N1C2CC2(CO)C[C@H]1C(=O)O.COC(=O)[C@@H]1CC(C=O)=CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC(CO)=CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC2(CO)CC2N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C.ICI.Nc1cccc(Br)n1.[B].[H-].[Na+]
InChIInChI=1S/C17H22BrN3O4.C13H21NO5.2C12H19NO5.C12H17NO5.C11H17NO4.C5H5BrN2.CH2I2.5CH4.B.Na.H/c1-16(2,3)25-15(24)21-10(7-17(9-22)8-11(17)21)14(23)20-13-6-4-5-12(18)19-13;1-12(2,3)19-11(17)14-8(10(16)18-4)5-13(7-15)6-9(13)14;1-11(2,3)18-10(17)13-7(9(15)16)4-12(6-14)5-8(12)13;2*1-12(2,3)18-11(16)13-6-8(7-14)5-9(13)10(15)17-4;1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4;6-4-2-1-3-5(7)8-4;2-1-3;;;;;;;;/h4-6,10-11,22H,7-9H2,1-3H3,(H,19,20,23);8-9,15H,5-7H2,1-4H3;7-8,14H,4-6H2,1-3H3,(H,15,16);6,9,14H,5,7H2,1-4H3;6-7,9H,5H2,1-4H3;5,7-8H,6H2,1-4H3;1-3H,(H2,7,8);1H2;5*1H4;;;/q;;;;;;;;;;;;;;+1;-1/t10-,11?,17?;8-,9?,13?;7-,8?,12?;2*9-;8-;;;;;;;;;;/m000000........../s1
InChIKeyBQWCDVKCXSUVBW-USXFSQGHSA-N
MW2236.57 g/mol
LogP11.43
Rot. Bonds12

About CID 158961921

CID 158961921 (PubChem CID 158961921) has the molecular formula C88H143BBr2I2N10NaO28 and a molecular weight of 2236.57 g/mol.

Molecular Properties

Compound NameCID 158961921
PubChem CID158961921
Molecular FormulaC88H143BBr2I2N10NaO28
Molecular Weight2236.57 g/mol
Exact Mass2233.65
IUPAC Name—
SMILESC.C.C.C.C.CC(C)(C)OC(=O)N1C2CC2(CO)C[C@H]1C(=O)Nc1cccc(Br)n1.CC(C)(C)OC(=O)N1C2CC2(CO)C[C@H]1C(=O)O.COC(=O)[C@@H]1CC(C=O)=CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC(CO)=CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC2(CO)CC2N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C.ICI.Nc1cccc(Br)n1.[B].[H-].[Na+]
InChIInChI=1S/C17H22BrN3O4.C13H21NO5.2C12H19NO5.C12H17NO5.C11H17NO4.C5H5BrN2.CH2I2.5CH4.B.Na.H/c1-16(2,3)25-15(24)21-10(7-17(9-22)8-11(17)21)14(23)20-13-6-4-5-12(18)19-13;1-12(2,3)19-11(17)14-8(10(16)18-4)5-13(7-15)6-9(13)14;1-11(2,3)18-10(17)13-7(9(15)16)4-12(6-14)5-8(12)13;2*1-12(2,3)18-11(16)13-6-8(7-14)5-9(13)10(15)17-4;1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4;6-4-2-1-3-5(7)8-4;2-1-3;;;;;;;;/h4-6,10-11,22H,7-9H2,1-3H3,(H,19,20,23);8-9,15H,5-7H2,1-4H3;7-8,14H,4-6H2,1-3H3,(H,15,16);6,9,14H,5,7H2,1-4H3;6-7,9H,5H2,1-4H3;5,7-8H,6H2,1-4H3;1-3H,(H2,7,8);1H2;5*1H4;;;/q;;;;;;;;;;;;;;+1;-1/t10-,11?,17?;8-,9?,13?;7-,8?,12?;2*9-;8-;;;;;;;;;;/m000000........../s1
InChIKeyBQWCDVKCXSUVBW-USXFSQGHSA-N
XLogP11.43
TPSA498.63 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002236.57
LogP ≤ 511.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158961921?
The IUPAC name of CID 158961921 (CID 158961921) is not available.
What is the SMILES notation for CID 158961921?
The canonical SMILES for CID 158961921 is C.C.C.C.C.CC(C)(C)OC(=O)N1C2CC2(CO)C[C@H]1C(=O)Nc1cccc(Br)n1.CC(C)(C)OC(=O)N1C2CC2(CO)C[C@H]1C(=O)O.COC(=O)[C@@H]1CC(C=O)=CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC(CO)=CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC2(CO)CC2N1C(=O)OC(C)(C)C.COC(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C.ICI.Nc1cccc(Br)n1.[B].[H-].[Na+].
What is the InChIKey of CID 158961921?
The InChIKey is BQWCDVKCXSUVBW-USXFSQGHSA-N. The full InChI is InChI=1S/C17H22BrN3O4.C13H21NO5.2C12H19NO5.C12H17NO5.C11H17NO4.C5H5BrN2.CH2I2.5CH4.B.Na.H/c1-16(2,3)25-15(24)21-10(7-17(9-22)8-11(17)21)14(23)20-13-6-4-5-12(18)19-13;1-12(2,3)19-11(17)14-8(10(16)18-4)5-13(7-15)6-9(13)14;1-11(2,3)18-10(17)13-7(9(15)16)4-12(6-14)5-8(12)13;2*1-12(2,3)18-11(16)13-6-8(7-14)5-9(13)10(15)17-4;1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4;6-4-2-1-3-5(7)8-4;2-1-3;;;;;;;;/h4-6,10-11,22H,7-9H2,1-3H3,(H,19,20,23);8-9,15H,5-7H2,1-4H3;7-8,14H,4-6H2,1-3H3,(H,15,16);6,9,14H,5,7H2,1-4H3;6-7,9H,5H2,1-4H3;5,7-8H,6H2,1-4H3;1-3H,(H2,7,8);1H2;5*1H4;;;/q;;;;;;;;;;;;;;+1;-1/t10-,11?,17?;8-,9?,13?;7-,8?,12?;2*9-;8-;;;;;;;;;;/m000000........../s1.
What are the key properties of CID 158961921?
CID 158961921 has a molecular weight of 2236.57 g/mol, XLogP of 11.43, 12 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158961921 is sourced from PubChem (CID 158961921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).