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

• ChemBase ID: 184169
• Molecular Formular: C23H32O3
• Molecular Mass: 356.49838
• Monoisotopic Mass: 356.23514488
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)O)CC2)CCC1OC(=O)CCCC)C
• Canonical SMILES: CCCCC(=O)OC1CCC2[C@]1(C)CCC1C2CCc2c1ccc(c2)O
• InChI: InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18?,19?,20?,21?,23-/m0/s1
• InChIKey: RSEPBGGWRJCQGY-LUKFGJPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-5-hydroxy-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-hydroxy-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: 164240079
• PubChem CID: 16395904

CALCULATED PROPERTIES

• Acid pKa: 10.327061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7762933
• LogD (pH = 7.4): 5.7757893
• Log P: 5.7763
• Molar Refractivity: 102.8851 cm^3
• Polarizability: 40.661385 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds