CID 58533958

C23H32B2NO10P — CID 58533958

IUPAC—
SMILES[B][C@H]1CC(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](COP(OC)OC2C[C@H]([B])O[C@@H]2CC)O1
InChIInChI=1S/C23H32B2NO10P/c1-4-16-18(10-21(25)33-16)36-37(29-3)32-11-19-17(9-20(24)34-19)35-23(28)13-31-15-7-5-14(6-8-15)30-12-22(27)26-2/h5-8,16-21H,4,9-13H2,1-3H3,(H,26,27)/t16-,17?,18?,19-,20-,21-,37?/m1/s1
InChIKeyOPRPSEQGLCFNHS-XAWYYROCSA-N
MW535.10 g/mol
LogP1.35
Rot. Bonds14

About CID 58533958

CID 58533958 (PubChem CID 58533958) has the molecular formula C23H32B2NO10P and a molecular weight of 535.10 g/mol.

Molecular Properties

Compound NameCID 58533958
PubChem CID58533958
Molecular FormulaC23H32B2NO10P
Molecular Weight535.10 g/mol
Exact Mass535.19
IUPAC Name—
SMILES[B][C@H]1CC(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](COP(OC)OC2C[C@H]([B])O[C@@H]2CC)O1
InChIInChI=1S/C23H32B2NO10P/c1-4-16-18(10-21(25)33-16)36-37(29-3)32-11-19-17(9-20(24)34-19)35-23(28)13-31-15-7-5-14(6-8-15)30-12-22(27)26-2/h5-8,16-21H,4,9-13H2,1-3H3,(H,26,27)/t16-,17?,18?,19-,20-,21-,37?/m1/s1
InChIKeyOPRPSEQGLCFNHS-XAWYYROCSA-N
XLogP1.35
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.10
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58533958?
The IUPAC name of CID 58533958 (CID 58533958) is not available.
What is the SMILES notation for CID 58533958?
The canonical SMILES for CID 58533958 is [B][C@H]1CC(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](COP(OC)OC2C[C@H]([B])O[C@@H]2CC)O1.
What is the InChIKey of CID 58533958?
The InChIKey is OPRPSEQGLCFNHS-XAWYYROCSA-N. The full InChI is InChI=1S/C23H32B2NO10P/c1-4-16-18(10-21(25)33-16)36-37(29-3)32-11-19-17(9-20(24)34-19)35-23(28)13-31-15-7-5-14(6-8-15)30-12-22(27)26-2/h5-8,16-21H,4,9-13H2,1-3H3,(H,26,27)/t16-,17?,18?,19-,20-,21-,37?/m1/s1.
What are the key properties of CID 58533958?
CID 58533958 has a molecular weight of 535.10 g/mol, XLogP of 1.35, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58533958 is sourced from PubChem (CID 58533958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).