(3beta,20S)-3-Hydroxypregn-5-ene-20-carboxylic acid

Base Information

• Chemical Name: (3beta,20S)-3-Hydroxypregn-5-ene-20-carboxylic acid
• CAS No.: 566-77-8
• Molecular Formula: C₂₂H₃₄O₃
• Molecular Weight: 346.51
• ChEMBL ID: CHEMBL3138637
• DSSTox Substance ID: DTXSID201240479
• Nikkaji Number: J1.234.570D
• Mol file: 566-77-8.mol

Synonyms:566-77-8;SCHEMBL4281360;(3beta,20S)-3-Hydroxypregn-5-ene-20-carboxylic acid;CHEMBL3138637;DTXSID201240479

Chemical Property of (3beta,20S)-3-Hydroxypregn-5-ene-20-carboxylic acid

Chemical Property:

• Melting Point: 292-293 °C
• Boiling Point: 500.6±23.0 °C(Predicted)
• Density: 1.13±0.1 g/cm3(Predicted)
• XLogP3: 5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 346.25079494
• Heavy Atom Count: 25
• Complexity: 596

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=O)O
• Isomeric SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=O)O