CID 158559805

C115H148BN14O11 — CID 158559805

About CID 158559805

CID 158559805 (PubChem CID 158559805) has the molecular formula C115H148BN14O11 and a molecular weight of 1913.35 g/mol.

Molecular Properties

• Compound Name: CID 158559805
• PubChem CID: 158559805
• Molecular Formula: C115H148BN14O11
• Molecular Weight: 1913.35 g/mol
• Exact Mass: 1912.15
• IUPAC Name: —
• SMILES: C.CNCc1cc(C)[nH]n1.C[C@H](c1ccccc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)N1C(=O)OC(C)(C)C.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)n[nH]1.[B]
• InChI: InChI=1S/C31H40N4O3.2C26H31N3O2.C25H31NO4.C6H11N3.CH4.B/c1-21-18-26(33-32-21)20-34(6)29(36)25-14-12-23(13-15-25)19-27-16-17-28(22(2)24-10-8-7-9-11-24)35(27)30(37)38-31(3,4)5;2*1-18-14-24(28-27-18)17-29(2)26(31)22-11-8-19(9-12-22)15-20-10-13-23(16-20)25(30)21-6-4-3-5-7-21;1-17(19-8-6-5-7-9-19)22-15-14-21(26(22)24(29)30-25(2,3)4)16-18-10-12-20(13-11-18)23(27)28;1-5-3-6(4-7-2)9-8-5;;/h7-15,18,22,27-28H,16-17,19-20H2,1-6H3,(H,32,33);2*3-9,11-12,14,20,23,25,30H,10,13,15-17H2,1-2H3,(H,27,28);5-13,17,21-22H,14-16H2,1-4H3,(H,27,28);3,7H,4H2,1-2H3,(H,8,9);1H4;/t22-,27?,28-;20?,23-,25+;20-,23-,25+;17-,21?,22-;;;/m1001.../s1
• InChIKey: WJRPCDDUXSPMEY-ORTIQUHSSA-N
• XLogP: 21.66
• TPSA: 324.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1913.35
LogP ≤ 5	21.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158559805?

The IUPAC name of CID 158559805 (CID 158559805) is not available.

What is the SMILES notation for CID 158559805?

The canonical SMILES for CID 158559805 is C.CNCc1cc(C)[nH]n1.C[C@H](c1ccccc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)N1C(=O)OC(C)(C)C.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)n[nH]1.[B].

What is the InChIKey of CID 158559805?

The InChIKey is WJRPCDDUXSPMEY-ORTIQUHSSA-N. The full InChI is InChI=1S/C31H40N4O3.2C26H31N3O2.C25H31NO4.C6H11N3.CH4.B/c1-21-18-26(33-32-21)20-34(6)29(36)25-14-12-23(13-15-25)19-27-16-17-28(22(2)24-10-8-7-9-11-24)35(27)30(37)38-31(3,4)5;2*1-18-14-24(28-27-18)17-29(2)26(31)22-11-8-19(9-12-22)15-20-10-13-23(16-20)25(30)21-6-4-3-5-7-21;1-17(19-8-6-5-7-9-19)22-15-14-21(26(22)24(29)30-25(2,3)4)16-18-10-12-20(13-11-18)23(27)28;1-5-3-6(4-7-2)9-8-5;;/h7-15,18,22,27-28H,16-17,19-20H2,1-6H3,(H,32,33);2*3-9,11-12,14,20,23,25,30H,10,13,15-17H2,1-2H3,(H,27,28);5-13,17,21-22H,14-16H2,1-4H3,(H,27,28);3,7H,4H2,1-2H3,(H,8,9);1H4;/t22-,27?,28-;20?,23-,25+;20-,23-,25+;17-,21?,22-;;;/m1001.../s1.

What are the key properties of CID 158559805?

CID 158559805 has a molecular weight of 1913.35 g/mol, XLogP of 21.66, 28 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158559805 is sourced from PubChem (CID 158559805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).