CID 58533957

C23H30B2NO10PW2-2 — CID 58533957

IUPAC—
SMILES[B][C@H]1[CH-]C(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](COP(OC)OC2[CH-][C@H]([B])O[C@@H]2CC)O1.[W].[W]
InChIInChI=1S/C23H30B2NO10P.2W/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;;/h5-10,16-21H,4,11-13H2,1-3H3,(H,26,27);;/q-2;;/t16-,17?,18?,19-,20-,21-,37?;;/m1../s1
InChIKeyVBDCCYGWWQEWJP-QAJAKUEESA-N
MW900.77 g/mol
LogP0.98
Rot. Bonds14

About CID 58533957

CID 58533957 (PubChem CID 58533957) has the molecular formula C23H30B2NO10PW2-2 and a molecular weight of 900.77 g/mol.

Molecular Properties

Compound NameCID 58533957
PubChem CID58533957
Molecular FormulaC23H30B2NO10PW2-2
Molecular Weight900.77 g/mol
Exact Mass901.08
IUPAC Name—
SMILES[B][C@H]1[CH-]C(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](COP(OC)OC2[CH-][C@H]([B])O[C@@H]2CC)O1.[W].[W]
InChIInChI=1S/C23H30B2NO10P.2W/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;;/h5-10,16-21H,4,11-13H2,1-3H3,(H,26,27);;/q-2;;/t16-,17?,18?,19-,20-,21-,37?;;/m1../s1
InChIKeyVBDCCYGWWQEWJP-QAJAKUEESA-N
XLogP0.98
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500900.77
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 58533957?
The IUPAC name of CID 58533957 (CID 58533957) is not available.
What is the SMILES notation for CID 58533957?
The canonical SMILES for CID 58533957 is [B][C@H]1[CH-]C(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](COP(OC)OC2[CH-][C@H]([B])O[C@@H]2CC)O1.[W].[W].
What is the InChIKey of CID 58533957?
The InChIKey is VBDCCYGWWQEWJP-QAJAKUEESA-N. The full InChI is InChI=1S/C23H30B2NO10P.2W/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;;/h5-10,16-21H,4,11-13H2,1-3H3,(H,26,27);;/q-2;;/t16-,17?,18?,19-,20-,21-,37?;;/m1../s1.
What are the key properties of CID 58533957?
CID 58533957 has a molecular weight of 900.77 g/mol, XLogP of 0.98, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58533957 is sourced from PubChem (CID 58533957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).