(1S,2R,10S,11S,14R,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-ol

• ChemBase ID: 166639
• Molecular Formular: C22H30O
• Molecular Mass: 310.473
• Monoisotopic Mass: 310.22966558
• SMILES: C1CCCC2=CC[C@@H]3[C@@H]([C@@H]12)C(=C)C[C@]1([C@H]3CC[C@@]1(O)C#C)CC
• Canonical SMILES: CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@@]2(O)C#C)CC=C1[C@@H]3CCCC1
• InChI: InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,10,17-20,23H,3-4,6-9,11-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
• InChIKey: BXADIOYNHKUIPY-BPIQYHPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-ol
• IUPAC Traditional name: (1S,2R,10S,11S,14R,15S)-15-ethyl-14-ethynyl-17-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-ol
• Synonyms: (17α)-13-Ethyl-11-methylene-18,19-dinorpregn-5-en-20-yn-17-ol; Δ5(6)-Desogestrel

Database IDs

• PubChem SID: 162260772
• PubChem CID: 71315808

CALCULATED PROPERTIES

• Acid pKa: 17.993498
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4206424
• LogD (pH = 7.4): 4.4206424
• Log P: 4.4206424
• Molar Refractivity: 95.7335 cm^3
• Polarizability: 37.4065 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D296885

Δ5,6-Desogestrel is an impurity of Desogestrel (D296875).