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-yl acetate

• ChemBase ID: 104636
• Molecular Formular: C31H50O2
• Molecular Mass: 454.7275
• Monoisotopic Mass: 454.38108084
• SMILES: CCC(/C=C/C(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)C)C(C)C
• Canonical SMILES: CCC(C(C)C)/C=C/C(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C
• InChI: InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3
• InChIKey: IZEUIYYDWBKERE-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-yl acetate
• IUPAC Traditional 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-yl acetate
• Synonyms: STIGMASTEROL ACETATE

Database IDs

• CAS Number: 4651-48-3
• PubChem SID: 162091682
• PubChem CID: 5363284

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.923681
• LogD (pH = 7.4): 7.923681
• Log P: 7.923681
• Molar Refractivity: 140.0342 cm^3
• Polarizability: 55.23524 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02156670

(3β-Acetoxy-5,22-stigmastadiene 3-acetate; 3β-Hydroxy-5,22-stigmastadiene 3-acetate; 5,22-Stigmastadien-3β-ol 3-acetate)
Crystalline