14-(5-ethyl-6-methylhept-3-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

• ChemBase ID: 102760
• Molecular Formular: C29H48O
• Molecular Mass: 412.69082
• Monoisotopic Mass: 412.37051616
• SMILES: CCC(/C=C/C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
• Canonical SMILES: CCC(C(C)C)/C=C/C(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)O)C
• InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3
• InChIKey: HCXVJBMSMIARIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(5-ethyl-6-methylhept-3-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol; 14-(5-ethyl-6-methylhept-3-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC Traditional name: stigmasterol
• Synonyms: 3β-Hydroxy-24-ethyl-5,22-cholestadiene; 5,22-Stigmastadien-3β-ol; Stigmasterin; STIGMASTEROL; Wulzen anti-stiffness factor

Database IDs

• CAS Number: 83-48-7
• EC Number: 201-482-7
• PubChem SID: 162090284
• PubChem CID: 5364569; 5280794
• CHEBI ID: 28824
• CHEMBL: 400247
• Chemspider ID: 4444352
• Unique Ingredient Identifier: 99WUK5D0Y8
• Wikipedia Title: Stigmasterol

CALCULATED PROPERTIES

• Log P: 7.482555
• Molar Refractivity: 130.8827 cm^3
• Polarizability: 51.43686 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 18.20429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.482555
• LogD (pH = 7.4): 7.482555

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: White solid
• Melting Point: 160 - 164°C; 166-170°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: ~95%

DETAILS

MP Biomedicals - 02102962

Purity: ~95%