(13Z,15S)-13-[(4-chlorophenyl)methylidene]-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one

• ChemBase ID: 198771
• Molecular Formular: C25H25ClO2
• Molecular Mass: 392.9178
• Monoisotopic Mass: 392.15430772
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)O)CC2)C/C(=C/c2ccc(Cl)cc2)/C1=O)C
• Canonical SMILES: Clc1ccc(cc1)/C=C\1/CC2[C@](C1=O)(C)CCC1C2CCc2c1ccc(c2)O
• InChI: InChI=1S/C25H25ClO2/c1-25-11-10-21-20-9-7-19(27)13-16(20)4-8-22(21)23(25)14-17(24(25)28)12-15-2-5-18(26)6-3-15/h2-3,5-7,9,12-13,21-23,27H,4,8,10-11,14H2,1H3/b17-12-/t21?,22?,23?,25-/m0/s1
• InChIKey: WCHUABIOEGJTRD-BFSJIZHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13Z,15S)-13-[(4-chlorophenyl)methylidene]-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one
• IUPAC Traditional name: (13Z,15S)-13-[(4-chlorophenyl)methylidene]-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one

Database IDs

• PubChem SID: 164254681
• PubChem CID: 16399248

CALCULATED PROPERTIES

• Acid pKa: 10.326906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.967514
• LogD (pH = 7.4): 6.9670095
• Log P: 6.96752
• Molar Refractivity: 114.0336 cm^3
• Polarizability: 43.891037 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