CID 58533919

C16H19BNO7W- — CID 58533919

IUPAC—
SMILES[B][C@H]1[CH-]C(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](CO)O1.[W]
InChIInChI=1S/C16H19BNO7.W/c1-18-15(20)8-22-10-2-4-11(5-3-10)23-9-16(21)25-12-6-14(17)24-13(12)7-19;/h2-6,12-14,19H,7-9H2,1H3,(H,18,20);/q-1;/t12?,13-,14-;/m1./s1
InChIKeyUPINANKVVISHDM-YNRVRJQJSA-N
MW531.98 g/mol
LogP-0.81
Rot. Bonds8

About CID 58533919

CID 58533919 (PubChem CID 58533919) has the molecular formula C16H19BNO7W- and a molecular weight of 531.98 g/mol.

Molecular Properties

Compound NameCID 58533919
PubChem CID58533919
Molecular FormulaC16H19BNO7W-
Molecular Weight531.98 g/mol
Exact Mass532.08
IUPAC Name—
SMILES[B][C@H]1[CH-]C(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](CO)O1.[W]
InChIInChI=1S/C16H19BNO7.W/c1-18-15(20)8-22-10-2-4-11(5-3-10)23-9-16(21)25-12-6-14(17)24-13(12)7-19;/h2-6,12-14,19H,7-9H2,1H3,(H,18,20);/q-1;/t12?,13-,14-;/m1./s1
InChIKeyUPINANKVVISHDM-YNRVRJQJSA-N
XLogP-0.81
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.98
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58533919?
The IUPAC name of CID 58533919 (CID 58533919) is not available.
What is the SMILES notation for CID 58533919?
The canonical SMILES for CID 58533919 is [B][C@H]1[CH-]C(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](CO)O1.[W].
What is the InChIKey of CID 58533919?
The InChIKey is UPINANKVVISHDM-YNRVRJQJSA-N. The full InChI is InChI=1S/C16H19BNO7.W/c1-18-15(20)8-22-10-2-4-11(5-3-10)23-9-16(21)25-12-6-14(17)24-13(12)7-19;/h2-6,12-14,19H,7-9H2,1H3,(H,18,20);/q-1;/t12?,13-,14-;/m1./s1.
What are the key properties of CID 58533919?
CID 58533919 has a molecular weight of 531.98 g/mol, XLogP of -0.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58533919 is sourced from PubChem (CID 58533919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).