(1S,10R,11S,14S,15S)-5-(acetyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl acetate

• ChemBase ID: 168077
• Molecular Formular: C24H28O4
• Molecular Mass: 380.47672
• Monoisotopic Mass: 380.19875938
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(C#C)OC(=O)C)C)OC(=O)C
• Canonical SMILES: C#C[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H28O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,7,9,14,20-22H,6,8,10-13H2,2-4H3/t20-,21-,22+,23+,24-/m1/s1
• InChIKey: UQWZWQYTKPEDAK-URYYLNOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-5-(acetyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• IUPAC Traditional name: (1S,10R,11S,14S,15S)-5-(acetyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl acetate
• Synonyms: 19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol 3,17-Diacetate; (17α)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol Diacetate; 17α-Ethynylestradiol 3,17-Diacetate; Ethynyl Estradiol Diacetate

Database IDs

• CAS Number: 13258-68-9
• PubChem SID: 162262209
• PubChem CID: 13362521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.249305
• LogD (pH = 7.4): 4.249305
• Log P: 4.249305
• Molar Refractivity: 105.6775 cm^3
• Polarizability: 41.544857 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid