15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.02,7.011,15]heptadeca-6,12-dien-5-one

• ChemBase ID: 188024
• Molecular Formular: C21H26O2
• Molecular Mass: 310.42994
• Monoisotopic Mass: 310.19328007
• SMILES: C12(C(C3C(C4C(=CC(=O)CC4)CC3)CC2)C=CC1(C#C)O)CC
• Canonical SMILES: C#CC1(O)C=CC2C1(CC)CCC1C2CCC2=CC(=O)CCC12
• InChI: InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3
• InChIKey: SIGSPDASOTUPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,12-dien-5-one
• IUPAC Traditional name: gestodene

Database IDs

• PubChem SID: 164243934
• PubChem CID: 2999

CALCULATED PROPERTIES

• Acid pKa: 17.083544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4557824
• LogD (pH = 7.4): 3.4557824
• Log P: 3.4557824
• Molar Refractivity: 92.9881 cm^3
• Polarizability: 35.607704 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds