CID 158812998

C57H73BClN6O18U — CID 158812998

About CID 158812998

CID 158812998 (PubChem CID 158812998) has the molecular formula C57H73BClN6O18U and a molecular weight of 1418.55 g/mol.

Molecular Properties

• Compound Name: CID 158812998
• PubChem CID: 158812998
• Molecular Formula: C57H73BClN6O18U
• Molecular Weight: 1418.55 g/mol
• Exact Mass: 1417.54
• IUPAC Name: —
• SMILES: C=C(OC)C1(NCl)CC1.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.C6H10ClNO.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;1-5(9-2)6(8-7)3-4-6;;/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);8H,1,3-4H2,2H3;1H2;/t16-,18+,22-,29+;13-,17+;;;/m01.../s1/i;;;1T2
• InChIKey: ZIZHSKCLIOLMKX-OGMSHOKQSA-N
• XLogP: 6.40
• TPSA: 288.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.55
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 158812998?

The IUPAC name of CID 158812998 (CID 158812998) is not available.

What is the SMILES notation for CID 158812998?

The canonical SMILES for CID 158812998 is C=C(OC)C1(NCl)CC1.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 158812998?

The InChIKey is ZIZHSKCLIOLMKX-OGMSHOKQSA-N. The full InChI is InChI=1S/C29H35N3O9.C22H26N2O8.C6H10ClNO.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;1-5(9-2)6(8-7)3-4-6;;/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);8H,1,3-4H2,2H3;1H2;/t16-,18+,22-,29+;13-,17+;;;/m01.../s1/i;;;1T2;.

What are the key properties of CID 158812998?

CID 158812998 has a molecular weight of 1418.55 g/mol, XLogP of 6.40, 16 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158812998 is sourced from PubChem (CID 158812998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).