CID 157184657

C79H96B6Br3CsN8O26S — CID 157184657

About CID 157184657

CID 157184657 (PubChem CID 157184657) has the molecular formula C79H96B6Br3CsN8O26S and a molecular weight of 2043.22 g/mol.

Molecular Properties

• Compound Name: CID 157184657
• PubChem CID: 157184657
• Molecular Formula: C79H96B6Br3CsN8O26S
• Molecular Weight: 2043.22 g/mol
• Exact Mass: 2040.33
• IUPAC Name: —
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)OC)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC.COC(=O)c1cc(=O)c2ccc(OC)c(Br)c2[nH]1.O=CO[O-].[B]B([B])B([B])[B].[Cs+]
• InChI: InChI=1S/C36H45BrN4O10.C30H40BrN3O9S.C12H10BrNO4.CH2O3.B6.Cs/c1-8-19-17-36(19,33(45)49-7)40-30(42)24-15-21(18-41(24)31(43)29(35(2,3)4)39-34(46)51-20-11-9-10-12-20)50-26-16-23(32(44)48-6)38-28-22(26)13-14-25(47-5)27(28)37;1-6-18-16-30(18,27(37)41-5)33-25(35)23-15-21(43-44(39,40)22-13-11-19(31)12-14-22)17-34(23)26(36)24(29(2,3)4)32-28(38)42-20-9-7-8-10-20;1-17-9-4-3-6-8(15)5-7(12(16)18-2)14-11(6)10(9)13;2-1-4-3;1-5(2)6(3)4;/h8,13-14,16,19-21,24,29H,1,9-12,15,17-18H2,2-7H3,(H,39,46)(H,40,42);6,11-14,18,20-21,23-24H,1,7-10,15-17H2,2-5H3,(H,32,38)(H,33,35);3-5H,1-2H3,(H,14,15);1,3H;;/q;;;;;+1/p-1/t19-,21-,24+,29-,36-;18-,21+,23+,24-,30-;;;;/m11..../s1
• InChIKey: WESDUVUKLJTYCH-RWIJYGBJSA-M
• XLogP: 3.14
• TPSA: 446.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2043.22
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157184657?

The IUPAC name of CID 157184657 (CID 157184657) is not available.

What is the SMILES notation for CID 157184657?

The canonical SMILES for CID 157184657 is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)OC)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)OC.COC(=O)c1cc(=O)c2ccc(OC)c(Br)c2[nH]1.O=CO[O-].[B]B([B])B([B])[B].[Cs+].

What is the InChIKey of CID 157184657?

The InChIKey is WESDUVUKLJTYCH-RWIJYGBJSA-M. The full InChI is InChI=1S/C36H45BrN4O10.C30H40BrN3O9S.C12H10BrNO4.CH2O3.B6.Cs/c1-8-19-17-36(19,33(45)49-7)40-30(42)24-15-21(18-41(24)31(43)29(35(2,3)4)39-34(46)51-20-11-9-10-12-20)50-26-16-23(32(44)48-6)38-28-22(26)13-14-25(47-5)27(28)37;1-6-18-16-30(18,27(37)41-5)33-25(35)23-15-21(43-44(39,40)22-13-11-19(31)12-14-22)17-34(23)26(36)24(29(2,3)4)32-28(38)42-20-9-7-8-10-20;1-17-9-4-3-6-8(15)5-7(12(16)18-2)14-11(6)10(9)13;2-1-4-3;1-5(2)6(3)4;/h8,13-14,16,19-21,24,29H,1,9-12,15,17-18H2,2-7H3,(H,39,46)(H,40,42);6,11-14,18,20-21,23-24H,1,7-10,15-17H2,2-5H3,(H,32,38)(H,33,35);3-5H,1-2H3,(H,14,15);1,3H;;/q;;;;;+1/p-1/t19-,21-,24+,29-,36-;18-,21+,23+,24-,30-;;;;/m11..../s1.

What are the key properties of CID 157184657?

CID 157184657 has a molecular weight of 2043.22 g/mol, XLogP of 3.14, 25 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157184657 is sourced from PubChem (CID 157184657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).