CID 161199234

C58H73BClN6O19U — CID 161199234

About CID 161199234

CID 161199234 (PubChem CID 161199234) has the molecular formula C58H73BClN6O19U and a molecular weight of 1446.56 g/mol.

Molecular Properties

• Compound Name: CID 161199234
• PubChem CID: 161199234
• Molecular Formula: C58H73BClN6O19U
• Molecular Weight: 1446.56 g/mol
• Exact Mass: 1445.54
• IUPAC Name: —
• SMILES: C=CC1C[C@]1(NCl)C(=O)OC.C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)OC)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC.COC(=O)c1cc(O[C@@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c2ccc(OC)cc2n1.[3H][B][3H].[U]
• InChI: InChI=1S/C29H35N3O9.C22H26N2O8.C7H10ClNO2.BH2.U/c1-8-16-14-29(16,26(35)39-7)31-24(33)22-12-18(15-32(22)27(36)41-28(2,3)4)40-23-13-21(25(34)38-6)30-20-11-17(37-5)9-10-19(20)23;1-22(2,3)32-21(28)24-11-13(9-17(24)19(25)26)31-18-10-16(20(27)30-5)23-15-8-12(29-4)6-7-14(15)18;1-3-5-4-7(5,9-8)6(10)11-2;;/h8-11,13,16,18,22H,1,12,14-15H2,2-7H3,(H,31,33);6-8,10,13,17H,9,11H2,1-5H3,(H,25,26);3,5,9H,1,4H2,2H3;1H2;/t16-,18+,22-,29+;13-,17+;5?,7-;;/m011../s1/i;;;1T2
• InChIKey: KMFCZHZJEVCGJR-ZQGFKBCKSA-N
• XLogP: 5.82
• TPSA: 305.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.56
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161199234?

The IUPAC name of CID 161199234 (CID 161199234) is not available.

What is the SMILES notation for CID 161199234?

The canonical SMILES for CID 161199234 is C=CC1C[C@]1(NCl)C(=O)OC.C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(=O)OC)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC.COC(=O)c1cc(O[C@@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)c2ccc(OC)cc2n1.[3H][B][3H].[U].

What is the InChIKey of CID 161199234?

The InChIKey is KMFCZHZJEVCGJR-ZQGFKBCKSA-N. The full InChI is InChI=1S/C29H35N3O9.C22H26N2O8.C7H10ClNO2.BH2.U/c1-8-16-14-29(16,26(35)39-7)31-24(33)22-12-18(15-32(22)27(36)41-28(2,3)4)40-23-13-21(25(34)38-6)30-20-11-17(37-5)9-10-19(20)23;1-22(2,3)32-21(28)24-11-13(9-17(24)19(25)26)31-18-10-16(20(27)30-5)23-15-8-12(29-4)6-7-14(15)18;1-3-5-4-7(5,9-8)6(10)11-2;;/h8-11,13,16,18,22H,1,12,14-15H2,2-7H3,(H,31,33);6-8,10,13,17H,9,11H2,1-5H3,(H,25,26);3,5,9H,1,4H2,2H3;1H2;/t16-,18+,22-,29+;13-,17+;5?,7-;;/m011../s1/i;;;1T2;.

What are the key properties of CID 161199234?

CID 161199234 has a molecular weight of 1446.56 g/mol, XLogP of 5.82, 16 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161199234 is sourced from PubChem (CID 161199234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).