CID 58482571

C26H38BNO5 — CID 58482571

IUPAC—
SMILES[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(C)=O
InChIInChI=1S/C26H38BNO5/c1-17(29)24(4,5)18-13-11-12-14-19(18)26(8,9)33-22(32)25(6,7)20(30)15-23(2,3)21(31)28(10)16-27/h11-14H,15-16H2,1-10H3
InChIKeyGYXBRVPUJHXMCO-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.93
Rot. Bonds10

About CID 58482571

CID 58482571 (PubChem CID 58482571) has the molecular formula C26H38BNO5 and a molecular weight of 455.40 g/mol.

Molecular Properties

Compound NameCID 58482571
PubChem CID58482571
Molecular FormulaC26H38BNO5
Molecular Weight455.40 g/mol
Exact Mass455.28
IUPAC Name—
SMILES[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(C)=O
InChIInChI=1S/C26H38BNO5/c1-17(29)24(4,5)18-13-11-12-14-19(18)26(8,9)33-22(32)25(6,7)20(30)15-23(2,3)21(31)28(10)16-27/h11-14H,15-16H2,1-10H3
InChIKeyGYXBRVPUJHXMCO-UHFFFAOYSA-N
XLogP3.93
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 58482571 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 58482571?
The IUPAC name of CID 58482571 (CID 58482571) is not available.
What is the SMILES notation for CID 58482571?
The canonical SMILES for CID 58482571 is [B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(C)=O.
What is the InChIKey of CID 58482571?
The InChIKey is GYXBRVPUJHXMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BNO5/c1-17(29)24(4,5)18-13-11-12-14-19(18)26(8,9)33-22(32)25(6,7)20(30)15-23(2,3)21(31)28(10)16-27/h11-14H,15-16H2,1-10H3.
What are the key properties of CID 58482571?
CID 58482571 has a molecular weight of 455.40 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58482571 is sourced from PubChem (CID 58482571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).