CID 58856663

C36H49BNO11P — CID 58856663

About CID 58856663

CID 58856663 (PubChem CID 58856663) has the molecular formula C36H49BNO11P and a molecular weight of 713.57 g/mol.

Molecular Properties

• Compound Name: CID 58856663
• PubChem CID: 58856663
• Molecular Formula: C36H49BNO11P
• Molecular Weight: 713.57 g/mol
• Exact Mass: 713.31
• IUPAC Name: —
• SMILES: [B]C(=O)N[C@@H](c1ccccc1)[C@@H](OP)C(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](C)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C
• InChI: InChI=1S/C36H49BNO11P/c1-17-14-24-35(16-45-24,48-21(5)40)29-19(3)36(44)15-23(18(2)25(33(36,6)7)27(46-20(4)39)30(41)34(17,29)8)47-31(42)28(49-50)26(38-32(37)43)22-12-10-9-11-13-22/h9-13,17,19,23-24,26-30,41,44H,14-16,50H2,1-8H3,(H,38,43)/t17-,19-,23-,24+,26-,27+,28+,29-,30-,34+,35-,36+/m0/s1
• InChIKey: FAJMJUPZTCRRBD-INCQWLJWSA-N
• XLogP: 3.48
• TPSA: 166.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.57
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 58856663?

The IUPAC name of CID 58856663 (CID 58856663) is not available.

What is the SMILES notation for CID 58856663?

The canonical SMILES for CID 58856663 is [B]C(=O)N[C@@H](c1ccccc1)[C@@H](OP)C(=O)O[C@H]1C[C@@]2(O)[C@@H](C)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](C)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C.

What is the InChIKey of CID 58856663?

The InChIKey is FAJMJUPZTCRRBD-INCQWLJWSA-N. The full InChI is InChI=1S/C36H49BNO11P/c1-17-14-24-35(16-45-24,48-21(5)40)29-19(3)36(44)15-23(18(2)25(33(36,6)7)27(46-20(4)39)30(41)34(17,29)8)47-31(42)28(49-50)26(38-32(37)43)22-12-10-9-11-13-22/h9-13,17,19,23-24,26-30,41,44H,14-16,50H2,1-8H3,(H,38,43)/t17-,19-,23-,24+,26-,27+,28+,29-,30-,34+,35-,36+/m0/s1.

What are the key properties of CID 58856663?

CID 58856663 has a molecular weight of 713.57 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58856663 is sourced from PubChem (CID 58856663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).