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

• ChemBase ID: 168565
• Molecular Formular: C23H28O
• Molecular Mass: 320.46782
• Monoisotopic Mass: 320.21401552
• SMILES: C1C(=CC2=CC[C@@H]3[C@@H]([C@H]2C1)CC[C@]1([C@H]3CC[C@@]1(O)C#C)CC)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)CC
• InChI: InChI=1S/C23H28O/c1-4-16-7-9-18-17(15-16)8-10-20-19(18)11-13-22(5-2)21(20)12-14-23(22,24)6-3/h1,3,8,15,18-21,24H,5,7,9-14H2,2H3/t18-,19+,20+,21-,22-,23-/m0/s1
• InChIKey: XWSCFQZHEPDMAX-GOMYTPFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-15-ethyl-5,14-diethynyltetracyclo[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)-15-ethyl-5,14-diethynyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-ol
• Synonyms: Levonorgestrel Impurity C; 13-Ethyl-3-ethynyl-18,19-dinor-17α-pregna-3,5-dien-20-yn-17-ol(Levo Norgestrel Impurity)

Database IDs

• CAS Number: 1337972-89-0
• PubChem SID: 162262697
• PubChem CID: 29979853

CALCULATED PROPERTIES

• Acid pKa: 17.909285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0001225
• LogD (pH = 7.4): 4.0001225
• Log P: 4.0001225
• Molar Refractivity: 99.8686 cm^3
• Polarizability: 38.147625 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Brown Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - E917880

EP Levonorgestrel impurity C.