(2R,13E,15S)-13-[(4-chlorophenyl)methylidene]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one

• ChemBase ID: 188688
• Molecular Formular: C26H31ClO2
• Molecular Mass: 410.97614
• Monoisotopic Mass: 410.20125791
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)C/C(=C\c2ccc(Cl)cc2)/C1=O)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3C/C(=C\c3ccc(cc3)Cl)/C2=O)C)C1)C
• InChI: InChI=1S/C26H31ClO2/c1-25-11-9-20(28)15-18(25)5-8-21-22(25)10-12-26(2)23(21)14-17(24(26)29)13-16-3-6-19(27)7-4-16/h3-7,13,20-23,28H,8-12,14-15H2,1-2H3/b17-13+/t20?,21?,22?,23?,25-,26-/m0/s1
• InChIKey: XNIHMWPAFYIFGK-RTXJLFGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,13E,15S)-13-[(4-chlorophenyl)methylidene]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• IUPAC Traditional name: (2R,13E,15S)-13-[(4-chlorophenyl)methylidene]-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one

Database IDs

• PubChem SID: 164244598
• PubChem CID: 16397165

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.0201964
• LogD (pH = 7.4): 6.0201964
• Log P: 6.0201964
• Molar Refractivity: 119.6101 cm^3
• Polarizability: 46.389675 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds