(15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl 3-(piperidin-1-yl)propanoate

• ChemBase ID: 187382
• Molecular Formular: C26H35NO3
• Molecular Mass: 409.561
• Monoisotopic Mass: 409.26169399
• SMILES: [C@@]12(C(C3C(c4c(cc(OC(=O)CCN5CCCCC5)cc4)CC3)CC2)CCC1=O)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2=O)C)CCN1CCCCC1
• InChI: InChI=1S/C26H35NO3/c1-26-13-11-21-20-8-6-19(30-25(29)12-16-27-14-3-2-4-15-27)17-18(20)5-7-22(21)23(26)9-10-24(26)28/h6,8,17,21-23H,2-5,7,9-16H2,1H3/t21?,22?,23?,26-/m0/s1
• InChIKey: KBZHXUQCKRKJLU-DUXDILMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl 3-(piperidin-1-yl)propanoate
• IUPAC Traditional name: (15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl 3-(piperidin-1-yl)propanoate

Database IDs

• PubChem SID: 164243292
• PubChem CID: 16396811

CALCULATED PROPERTIES

• Acid pKa: 19.957535
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.139686
• LogD (pH = 7.4): 3.8297205
• Log P: 5.198733
• Molar Refractivity: 118.5043 cm^3
• Polarizability: 46.430798 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds