CID 158131773

C36H48BN2O11 — CID 158131773

About CID 158131773

CID 158131773 (PubChem CID 158131773) has the molecular formula C36H48BN2O11 and a molecular weight of 695.60 g/mol.

Molecular Properties

• Compound Name: CID 158131773
• PubChem CID: 158131773
• Molecular Formula: C36H48BN2O11
• Molecular Weight: 695.60 g/mol
• Exact Mass: 695.34
• IUPAC Name: —
• SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CN)C[C@H]3OC[C@@]3(C)[C@H]2[C@H](C)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](N[B]C=O)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C36H48BN2O11/c1-18-22(49-32(45)28(43)27(39-37-17-40)21-11-9-8-10-12-21)14-36(46)19(2)30-34(6)16-47-23(34)13-24(50-25(42)15-38)35(30,7)31(44)29(48-20(3)41)26(18)33(36,4)5/h8-12,17,19,22-24,27-30,39,43,46H,13-16,38H2,1-7H3/t19-,22-,23+,24-,27-,28+,29+,30+,34+,35+,36+/m0/s1
• InChIKey: FNCUEDRJAYTMIG-MWMBPJOUSA-N
• XLogP: 1.33
• TPSA: 200.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.60
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158131773?

The IUPAC name of CID 158131773 (CID 158131773) is not available.

What is the SMILES notation for CID 158131773?

The canonical SMILES for CID 158131773 is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CN)C[C@H]3OC[C@@]3(C)[C@H]2[C@H](C)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](N[B]C=O)c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of CID 158131773?

The InChIKey is FNCUEDRJAYTMIG-MWMBPJOUSA-N. The full InChI is InChI=1S/C36H48BN2O11/c1-18-22(49-32(45)28(43)27(39-37-17-40)21-11-9-8-10-12-21)14-36(46)19(2)30-34(6)16-47-23(34)13-24(50-25(42)15-38)35(30,7)31(44)29(48-20(3)41)26(18)33(36,4)5/h8-12,17,19,22-24,27-30,39,43,46H,13-16,38H2,1-7H3/t19-,22-,23+,24-,27-,28+,29+,30+,34+,35+,36+/m0/s1.

What are the key properties of CID 158131773?

CID 158131773 has a molecular weight of 695.60 g/mol, XLogP of 1.33, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158131773 is sourced from PubChem (CID 158131773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).