CID 59731695

C47H57BClN8O12S2+ — CID 59731695

About CID 59731695

CID 59731695 (PubChem CID 59731695) has the molecular formula C47H57BClN8O12S2+ and a molecular weight of 1036.42 g/mol.

Molecular Properties

• Compound Name: CID 59731695
• PubChem CID: 59731695
• Molecular Formula: C47H57BClN8O12S2+
• Molecular Weight: 1036.42 g/mol
• Exact Mass: 1035.33
• IUPAC Name: —
• SMILES: [B]OC(=O)[C@@H](O/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3cccc4c3ccn4CCCN(C)C(=O)OC(C)(C)C)CSC12)c1nc(NC(=O)OC(C)(C)C)sc1Cl)C(C)C
• InChI: InChI=1S/C47H56BClN8O12S2/c1-26(2)36(42(61)68-48)69-53-33(32-37(49)71-43(51-32)52-44(62)66-46(3,4)5)38(58)50-34-39(59)57-35(41(60)65-24-27-14-16-29(64-10)17-15-27)28(25-70-40(34)57)23-56-20-11-13-30-31(56)18-22-55(30)21-12-19-54(9)45(63)67-47(6,7)8/h11,13-18,20,22,26,34,36,40H,12,19,21,23-25H2,1-10H3,(H-,50,51,52,58,62)/p+1/b53-33-/t34?,36-,40?/m0/s1
• InChIKey: VVVBRRLVDAZNGY-WEPLOZRDSA-O
• XLogP: 6.12
• TPSA: 222.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.42
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 59731695?

The IUPAC name of CID 59731695 (CID 59731695) is not available.

What is the SMILES notation for CID 59731695?

The canonical SMILES for CID 59731695 is [B]OC(=O)[C@@H](O/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(C[n+]3cccc4c3ccn4CCCN(C)C(=O)OC(C)(C)C)CSC12)c1nc(NC(=O)OC(C)(C)C)sc1Cl)C(C)C.

What is the InChIKey of CID 59731695?

The InChIKey is VVVBRRLVDAZNGY-WEPLOZRDSA-O. The full InChI is InChI=1S/C47H56BClN8O12S2/c1-26(2)36(42(61)68-48)69-53-33(32-37(49)71-43(51-32)52-44(62)66-46(3,4)5)38(58)50-34-39(59)57-35(41(60)65-24-27-14-16-29(64-10)17-15-27)28(25-70-40(34)57)23-56-20-11-13-30-31(56)18-22-55(30)21-12-19-54(9)45(63)67-47(6,7)8/h11,13-18,20,22,26,34,36,40H,12,19,21,23-25H2,1-10H3,(H-,50,51,52,58,62)/p+1/b53-33-/t34?,36-,40?/m0/s1.

What are the key properties of CID 59731695?

CID 59731695 has a molecular weight of 1036.42 g/mol, XLogP of 6.12, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59731695 is sourced from PubChem (CID 59731695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).