(2R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-(morpholin-4-yl)propanoate

• ChemBase ID: 189875
• Molecular Formular: C26H39NO4
• Molecular Mass: 429.59216
• Monoisotopic Mass: 429.28790873
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1=O)C)CC(OC(=O)CCN1CCOCC1)CC2)C
• Canonical SMILES: O=C(OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2=O)C)C1)C)CCN1CCOCC1
• InChI: InChI=1S/C26H39NO4/c1-25-10-7-19(31-24(29)9-12-27-13-15-30-16-14-27)17-18(25)3-4-20-21-5-6-23(28)26(21,2)11-8-22(20)25/h3,19-22H,4-17H2,1-2H3/t19?,20?,21?,22?,25-,26-/m0/s1
• InChIKey: YABJRYQKQLPLQE-CYABYPLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(morpholin-4-yl)propanoate
• IUPAC Traditional name: (2R,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(morpholin-4-yl)propanoate

Database IDs

• PubChem SID: 164245785
• PubChem CID: 16397379

CALCULATED PROPERTIES

• Acid pKa: 19.957706
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5617244
• LogD (pH = 7.4): 3.6460018
• Log P: 3.7128413
• Molar Refractivity: 121.0133 cm^3
• Polarizability: 47.78725 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds