(1S,2R,10R,11S,14R,15S)-5,14-diethynyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-ol

• ChemBase ID: 168784
• Molecular Formular: C22H26O
• Molecular Mass: 306.44124
• Monoisotopic Mass: 306.19836545
• SMILES: C1C(=CC2=CC[C@@H]3[C@@H]([C@H]2C1)CC[C@]1([C@H]3CC[C@@]1(O)C#C)C)C#C
• Canonical SMILES: C#CC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]1([C@H]3CC[C@@]1(O)C#C)C
• InChI: InChI=1S/C22H26O/c1-4-15-6-8-17-16(14-15)7-9-19-18(17)10-12-21(3)20(19)11-13-22(21,23)5-2/h1-2,7,14,17-20,23H,6,8-13H2,3H3/t17-,18+,19+,20-,21-,22-/m0/s1
• InChIKey: VEQVHOSVAUDALB-ZCPXKWAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-5,14-diethynyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-ol
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-5,14-diethynyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-ol
• Synonyms: (17α)-3-Ethynyl-19-norpregna-3,5-dien-20-yn-17-ol

Database IDs

• CAS Number: 79727-03-0
• PubChem SID: 162262916
• PubChem CID: 71316678

CALCULATED PROPERTIES

• Acid pKa: 17.594925
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.555554
• LogD (pH = 7.4): 3.5555542
• Log P: 3.5555542
• Molar Refractivity: 95.2676 cm^3
• Polarizability: 36.301846 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 190-192°C (dec.)

Safety Information

• Storage Condition: Amber Vial, Refrigerator

DETAILS

Toronto Research Chemicals - E932270

Norethindrone (N676000) impurity E.