(1S,2R,10S,11S,15S)-2,15-dimethyl-14-methylidenetetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 173661
• Molecular Formular: C20H28O
• Molecular Mass: 284.43572
• Monoisotopic Mass: 284.21401552
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=C)CC2)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=C)C)C
• InChI: InChI=1S/C20H28O/c1-13-4-7-17-16-6-5-14-12-15(21)8-10-20(14,3)18(16)9-11-19(13,17)2/h12,16-18H,1,4-11H2,2-3H3/t16-,17-,18-,19+,20-/m0/s1
• InChIKey: QXEURENTQIAFIS-FSGKZVOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,15S)-2,15-dimethyl-14-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2R,10S,11S,15S)-2,15-dimethyl-14-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: 17-Methylene-androst-4-en-3-one,; 17-Methylene-4-androsten-3-one

Database IDs

• CAS Number: 846-45-7
• PubChem SID: 164229571
• PubChem CID: 14132447

CALCULATED PROPERTIES

• Acid pKa: 19.08429
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.535608
• LogD (pH = 7.4): 4.535608
• Log P: 4.535608
• Molar Refractivity: 87.2404 cm^3
• Polarizability: 34.268906 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M304040

Used in the preparation of neurochemical stimulator steroids.