CID 158857543

C₉₃H₁₂₄BClN₉O₁₉U — CID 158857543

About CID 158857543

CID 158857543 (PubChem CID 158857543) has the molecular formula C₉₃H₁₂₄BClN₉O₁₉U and a molecular weight of 1960.37 g/mol.

Molecular Properties

• Compound Name: CID 158857543
• PubChem CID: 158857543
• Molecular Formula: C₉₃H₁₂₄BClN₉O₁₉U
• Molecular Weight: 1960.37 g/mol
• Exact Mass: 1958.95
• IUPAC Name: —
• SMILES: COC(=O)C[C@H](CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1.COC(=O)C[C@H](Cl)c1ccc(-c2ccc(O)c3ccccc23)cc1.Cc1ccnc(N(CCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)C(=O)OC(C)(C)C)c1.N.[3H][B][3H].[U]
• InChI: InChI=1S/C47H60N4O9.C26H42N4O7.C20H17ClO3.BH2.H3N.U/c1-31-24-26-48-41(28-31)51(45(57)60-47(5,6)7)27-13-17-42(54)50-38(16-11-12-25-49-44(56)59-46(2,3)4)40(53)29-34(30-43(55)58-8)32-18-20-33(21-19-32)35-22-23-39(52)37-15-10-9-14-36(35)37;1-18-13-15-27-20(17-18)30(24(35)37-26(5,6)7)16-10-12-21(31)29-19(22(32)33)11-8-9-14-28-23(34)36-25(2,3)4;1-24-20(23)12-18(21)14-8-6-13(7-9-14)15-10-11-19(22)17-5-3-2-4-16(15)17;;;/h9-10,14-15,18-24,26,28,34,38,52H,11-13,16-17,25,27,29-30H2,1-8H3,(H,49,56)(H,50,54);13,15,17,19H,8-12,14,16H2,1-7H3,(H,28,34)(H,29,31)(H,32,33);2-11,18,22H,12H2,1H3;1H2;1H3;/t34-,38-;19-;18-;;;/m000.../s1/i;;;1T2
• InChIKey: ZQTXTOOMQBHCJU-KXEJOXNXSA-N
• XLogP: 17.40
• TPSA: 402.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1960.37
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158857543?

The IUPAC name of CID 158857543 (CID 158857543) is not available.

What is the SMILES notation for CID 158857543?

The canonical SMILES for CID 158857543 is COC(=O)C[C@H](CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1.COC(=O)C[C@H](Cl)c1ccc(-c2ccc(O)c3ccccc23)cc1.Cc1ccnc(N(CCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)C(=O)OC(C)(C)C)c1.N.[3H][B][3H].[U].

What is the InChIKey of CID 158857543?

The InChIKey is ZQTXTOOMQBHCJU-KXEJOXNXSA-N. The full InChI is InChI=1S/C47H60N4O9.C26H42N4O7.C20H17ClO3.BH2.H3N.U/c1-31-24-26-48-41(28-31)51(45(57)60-47(5,6)7)27-13-17-42(54)50-38(16-11-12-25-49-44(56)59-46(2,3)4)40(53)29-34(30-43(55)58-8)32-18-20-33(21-19-32)35-22-23-39(52)37-15-10-9-14-36(35)37;1-18-13-15-27-20(17-18)30(24(35)37-26(5,6)7)16-10-12-21(31)29-19(22(32)33)11-8-9-14-28-23(34)36-25(2,3)4;1-24-20(23)12-18(21)14-8-6-13(7-9-14)15-10-11-19(22)17-5-3-2-4-16(15)17;;;/h9-10,14-15,18-24,26,28,34,38,52H,11-13,16-17,25,27,29-30H2,1-8H3,(H,49,56)(H,50,54);13,15,17,19H,8-12,14,16H2,1-7H3,(H,28,34)(H,29,31)(H,32,33);2-11,18,22H,12H2,1H3;1H2;1H3;/t34-,38-;19-;18-;;;/m000.../s1/i;;;1T2;;.

What are the key properties of CID 158857543?

CID 158857543 has a molecular weight of 1960.37 g/mol, XLogP of 17.40, 34 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158857543 is sourced from PubChem (CID 158857543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158857543 — identifiers, structure, computed properties (public domain)

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