CID 158522130

C87H132B12N18O30 — CID 158522130

About CID 158522130

CID 158522130 (PubChem CID 158522130) has the molecular formula C87H132B12N18O30 and a molecular weight of 2039.85 g/mol.

Molecular Properties

• Compound Name: CID 158522130
• PubChem CID: 158522130
• Molecular Formula: C87H132B12N18O30
• Molecular Weight: 2039.85 g/mol
• Exact Mass: 2041.05
• IUPAC Name: —
• SMILES: [B][C@H]1C[C@@H](OC)[C@@H](COCc2cn(CO[C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](COCn2cc([C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](Cc2cn(CO[C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](c2cn(CO[C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OCc2cn([C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1.[B][C@H]1C[C@@H](c2cn([C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1
• InChI: InChI=1S/C16H25B2N3O6.2C15H23B2N3O5.2C14H21B2N3O5.C13H19B2N3O4/c1-22-7-13-12(4-16(18)26-13)25-9-21-5-10(19-20-21)6-24-8-14-11(23-2)3-15(17)27-14;1-21-6-12-9(3-14(16)24-12)10-5-20(19-18-10)8-23-7-13-11(22-2)4-15(17)25-13;1-21-7-13-11(5-15(17)25-13)23-8-20-6-9(18-19-20)3-12-10(22-2)4-14(16)24-12;1-20-6-11-9(3-12(15)23-11)22-7-19-5-8(17-18-19)14-10(21-2)4-13(16)24-14;1-20-7-11-9(3-12(15)23-11)22-6-8-5-19(18-17-8)14-10(21-2)4-13(16)24-14;1-19-6-10-7(3-11(14)21-10)8-5-18(17-16-8)13-9(20-2)4-12(15)22-13/h5,11-16H,3-4,6-9H2,1-2H3;5,9,11-15H,3-4,6-8H2,1-2H3;6,10-15H,3-5,7-8H2,1-2H3;2*5,9-14H,3-4,6-7H2,1-2H3;5,7,9-13H,3-4,6H2,1-2H3/t11-,12-,13-,14-,15-,16-;9-,11+,12+,13+,14+,15+;10-,11-,12-,13-,14-,15-;9-,10-,11-,12-,13-,14-;9-,10-,11-,12-,13-,14+;7-,9+,10+,11+,12+,13-/m101110/s1
• InChIKey: BMFQMGQRVMIVEA-WAGDUSSCSA-N
• XLogP: -2.91
• TPSA: 461.16 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 45
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2039.85
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158522130?

The IUPAC name of CID 158522130 (CID 158522130) is not available.

What is the SMILES notation for CID 158522130?

The canonical SMILES for CID 158522130 is [B][C@H]1C[C@@H](OC)[C@@H](COCc2cn(CO[C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](COCn2cc([C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](Cc2cn(CO[C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](c2cn(CO[C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OCc2cn([C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1.[B][C@H]1C[C@@H](c2cn([C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1.

What is the InChIKey of CID 158522130?

The InChIKey is BMFQMGQRVMIVEA-WAGDUSSCSA-N. The full InChI is InChI=1S/C16H25B2N3O6.2C15H23B2N3O5.2C14H21B2N3O5.C13H19B2N3O4/c1-22-7-13-12(4-16(18)26-13)25-9-21-5-10(19-20-21)6-24-8-14-11(23-2)3-15(17)27-14;1-21-6-12-9(3-14(16)24-12)10-5-20(19-18-10)8-23-7-13-11(22-2)4-15(17)25-13;1-21-7-13-11(5-15(17)25-13)23-8-20-6-9(18-19-20)3-12-10(22-2)4-14(16)24-12;1-20-6-11-9(3-12(15)23-11)22-7-19-5-8(17-18-19)14-10(21-2)4-13(16)24-14;1-20-7-11-9(3-12(15)23-11)22-6-8-5-19(18-17-8)14-10(21-2)4-13(16)24-14;1-19-6-10-7(3-11(14)21-10)8-5-18(17-16-8)13-9(20-2)4-12(15)22-13/h5,11-16H,3-4,6-9H2,1-2H3;5,9,11-15H,3-4,6-8H2,1-2H3;6,10-15H,3-5,7-8H2,1-2H3;2*5,9-14H,3-4,6-7H2,1-2H3;5,7,9-13H,3-4,6H2,1-2H3/t11-,12-,13-,14-,15-,16-;9-,11+,12+,13+,14+,15+;10-,11-,12-,13-,14-,15-;9-,10-,11-,12-,13-,14-;9-,10-,11-,12-,13-,14+;7-,9+,10+,11+,12+,13-/m101110/s1.

What are the key properties of CID 158522130?

CID 158522130 has a molecular weight of 2039.85 g/mol, XLogP of -2.91, 45 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158522130 is sourced from PubChem (CID 158522130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).