(2R,14R,15S)-14-ethenyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 119586
• Molecular Formular: C21H30O2
• Molecular Mass: 314.4617
• Monoisotopic Mass: 314.2245802
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CC[C@]1(C=C)O)C)C
• Canonical SMILES: C=C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h4,13,16-18,23H,1,5-12H2,2-3H3/t16?,17?,18?,19-,20-,21-/m0/s1
• InChIKey: ILGPJZIKYMIGMU-AYUYWISESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-14-ethenyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,14R,15S)-14-ethenyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: (10R,13S,17R)-17-hydroxy-10,13-dimethyl-17-vinyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

Database IDs

• PubChem SID: 162107679
• PubChem CID: 16394597

CALCULATED PROPERTIES

• Acid pKa: 19.0866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0204415
• LogD (pH = 7.4): 4.020442
• Log P: 4.020442
• Molar Refractivity: 93.4821 cm^3
• Polarizability: 36.70867 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