(15S)-5-[(2-fluorophenyl)methoxy]-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate

• ChemBase ID: 187750
• Molecular Formular: C30H37FO3
• Molecular Mass: 464.6113832
• Monoisotopic Mass: 464.27267326
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(OCc3c(F)cccc3)cc4)CC2)CCC1OC(=O)CCCC)C
• Canonical SMILES: CCCCC(=O)OC1CCC2[C@]1(C)CCC1C2CCc2c1ccc(c2)OCc1ccccc1F
• InChI: InChI=1S/C30H37FO3/c1-3-4-9-29(32)34-28-15-14-26-25-12-10-20-18-22(33-19-21-7-5-6-8-27(21)31)11-13-23(20)24(25)16-17-30(26,28)2/h5-8,11,13,18,24-26,28H,3-4,9-10,12,14-17,19H2,1-2H3/t24?,25?,26?,28?,30-/m0/s1
• InChIKey: RWTHRPPTMAZWBT-UUJOOZFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-5-[(2-fluorophenyl)methoxy]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl pentanoate
• IUPAC Traditional name: (15S)-5-[(2-fluorophenyl)methoxy]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl pentanoate

Database IDs

• PubChem SID: 164243660
• PubChem CID: 16396889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.789369
• LogD (pH = 7.4): 7.789369
• Log P: 7.789369
• Molar Refractivity: 132.1964 cm^3
• Polarizability: 51.812187 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds