CID 58800899

C50H57BNO14 — CID 58800899

About CID 58800899

CID 58800899 (PubChem CID 58800899) has the molecular formula C50H57BNO14 and a molecular weight of 906.81 g/mol.

Molecular Properties

• Compound Name: CID 58800899
• PubChem CID: 58800899
• Molecular Formula: C50H57BNO14
• Molecular Weight: 906.81 g/mol
• Exact Mass: 906.39
• IUPAC Name: —
• SMILES: CCC[B]O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C
• InChI: InChI=1S/C50H57BNO14/c1-8-24-51-66-35-25-36-49(27-61-36,65-30(4)54)41-43(64-45(58)33-22-16-11-17-23-33)50(60)26-34(28(2)37(47(50,5)6)40(62-29(3)53)42(56)48(35,41)7)63-46(59)39(55)38(31-18-12-9-13-19-31)52-44(57)32-20-14-10-15-21-32/h9-23,34-36,38-41,43,55,60H,8,24-27H2,1-7H3,(H,52,57)/t34?,35-,36+,38-,39+,40+,41-,43-,48+,49-,50+/m0/s1
• InChIKey: LMTVYNXAIGUZCH-YIFQHKLHSA-N
• XLogP: 5.21
• TPSA: 210.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.81
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 58800899?

The IUPAC name of CID 58800899 (CID 58800899) is not available.

What is the SMILES notation for CID 58800899?

The canonical SMILES for CID 58800899 is CCC[B]O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C.

What is the InChIKey of CID 58800899?

The InChIKey is LMTVYNXAIGUZCH-YIFQHKLHSA-N. The full InChI is InChI=1S/C50H57BNO14/c1-8-24-51-66-35-25-36-49(27-61-36,65-30(4)54)41-43(64-45(58)33-22-16-11-17-23-33)50(60)26-34(28(2)37(47(50,5)6)40(62-29(3)53)42(56)48(35,41)7)63-46(59)39(55)38(31-18-12-9-13-19-31)52-44(57)32-20-14-10-15-21-32/h9-23,34-36,38-41,43,55,60H,8,24-27H2,1-7H3,(H,52,57)/t34?,35-,36+,38-,39+,40+,41-,43-,48+,49-,50+/m0/s1.

What are the key properties of CID 58800899?

CID 58800899 has a molecular weight of 906.81 g/mol, XLogP of 5.21, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 58800899 is sourced from PubChem (CID 58800899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).