(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-(piperidin-1-yl)propanoate

• ChemBase ID: 207861
• Molecular Formular: C27H41NO3
• Molecular Mass: 427.61934
• Monoisotopic Mass: 427.30864418
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CCC1=O)C)C[C@@H](OC(=O)CCN1CCCCC1)CC2)C
• Canonical SMILES: O=C(O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C)CCN1CCCCC1
• InChI: InChI=1S/C27H41NO3/c1-26-13-10-20(31-25(30)12-17-28-15-4-3-5-16-28)18-19(26)6-7-21-22-8-9-24(29)27(22,2)14-11-23(21)26/h6,20-23H,3-5,7-18H2,1-2H3/t20-,21-,22-,23-,26-,27-/m0/s1
• InChIKey: ZYGWUUXTYQHKMO-JJAANBCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(piperidin-1-yl)propanoate
• IUPAC Traditional name: (1S,2R,5S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(piperidin-1-yl)propanoate

Database IDs

• PubChem SID: 164263771
• PubChem CID: 11876233

CALCULATED PROPERTIES

• Acid pKa: 19.957706
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6847954
• LogD (pH = 7.4): 3.354716
• Log P: 4.781708
• Molar Refractivity: 124.0808 cm^3
• Polarizability: 48.936497 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds