CID 58534058

C17H21BNO6W- — CID 58534058

IUPAC—
SMILES[B][C@H]1[CH-]C(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](CC)O1.[W]
InChIInChI=1S/C17H21BNO6.W/c1-3-13-14(8-15(18)24-13)25-17(21)10-23-12-6-4-11(5-7-12)22-9-16(20)19-2;/h4-8,13-15H,3,9-10H2,1-2H3,(H,19,20);/q-1;/t13-,14?,15-;/m1./s1
InChIKeyKBLGYLIFBMCCHH-LILTVWHLSA-N
MW530.01 g/mol
LogP0.61
Rot. Bonds8

About CID 58534058

CID 58534058 (PubChem CID 58534058) has the molecular formula C17H21BNO6W- and a molecular weight of 530.01 g/mol.

Molecular Properties

Compound NameCID 58534058
PubChem CID58534058
Molecular FormulaC17H21BNO6W-
Molecular Weight530.01 g/mol
Exact Mass530.10
IUPAC Name—
SMILES[B][C@H]1[CH-]C(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](CC)O1.[W]
InChIInChI=1S/C17H21BNO6.W/c1-3-13-14(8-15(18)24-13)25-17(21)10-23-12-6-4-11(5-7-12)22-9-16(20)19-2;/h4-8,13-15H,3,9-10H2,1-2H3,(H,19,20);/q-1;/t13-,14?,15-;/m1./s1
InChIKeyKBLGYLIFBMCCHH-LILTVWHLSA-N
XLogP0.61
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.01
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 58534058?
The IUPAC name of CID 58534058 (CID 58534058) is not available.
What is the SMILES notation for CID 58534058?
The canonical SMILES for CID 58534058 is [B][C@H]1[CH-]C(OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](CC)O1.[W].
What is the InChIKey of CID 58534058?
The InChIKey is KBLGYLIFBMCCHH-LILTVWHLSA-N. The full InChI is InChI=1S/C17H21BNO6.W/c1-3-13-14(8-15(18)24-13)25-17(21)10-23-12-6-4-11(5-7-12)22-9-16(20)19-2;/h4-8,13-15H,3,9-10H2,1-2H3,(H,19,20);/q-1;/t13-,14?,15-;/m1./s1.
What are the key properties of CID 58534058?
CID 58534058 has a molecular weight of 530.01 g/mol, XLogP of 0.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58534058 is sourced from PubChem (CID 58534058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).