CID 123258898

C21H33NO3 — CID 123258898

IUPAC—
SMILESCCC12C3OC(=O)C(CNCCO)C3CCC3(CC3)C1CCC21CC1
InChIInChI=1S/C21H33NO3/c1-2-21-16(4-6-20(21)9-10-20)19(7-8-19)5-3-14-15(13-22-11-12-23)18(24)25-17(14)21/h14-17,22-23H,2-13H2,1H3
InChIKeyKDSAQLPQCLJACQ-UHFFFAOYSA-N
MW347.50 g/mol
LogP2.89
Rot. Bonds5

About CID 123258898

CID 123258898 (PubChem CID 123258898) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol.

Molecular Properties

Compound NameCID 123258898
PubChem CID123258898
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name—
SMILESCCC12C3OC(=O)C(CNCCO)C3CCC3(CC3)C1CCC21CC1
InChIInChI=1S/C21H33NO3/c1-2-21-16(4-6-20(21)9-10-20)19(7-8-19)5-3-14-15(13-22-11-12-23)18(24)25-17(14)21/h14-17,22-23H,2-13H2,1H3
InChIKeyKDSAQLPQCLJACQ-UHFFFAOYSA-N
XLogP2.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 123258898 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 123258898?
The IUPAC name of CID 123258898 (CID 123258898) is not available.
What is the SMILES notation for CID 123258898?
The canonical SMILES for CID 123258898 is CCC12C3OC(=O)C(CNCCO)C3CCC3(CC3)C1CCC21CC1.
What is the InChIKey of CID 123258898?
The InChIKey is KDSAQLPQCLJACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-2-21-16(4-6-20(21)9-10-20)19(7-8-19)5-3-14-15(13-22-11-12-23)18(24)25-17(14)21/h14-17,22-23H,2-13H2,1H3.
What are the key properties of CID 123258898?
CID 123258898 has a molecular weight of 347.50 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123258898 is sourced from PubChem (CID 123258898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).