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

• ChemBase ID: 186401
• Molecular Formular: C28H43NO4
• Molecular Mass: 457.64532
• Monoisotopic Mass: 457.31920886
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)CCN3CCOCC3)CC4)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: O=C(OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2C(=O)C)C)C1)C)CCN1CCOCC1
• InChI: InChI=1S/C28H43NO4/c1-19(30)23-6-7-24-22-5-4-20-18-21(33-26(31)10-13-29-14-16-32-17-15-29)8-11-27(20,2)25(22)9-12-28(23,24)3/h4,21-25H,5-18H2,1-3H3/t21?,22?,23?,24?,25?,27-,28+/m0/s1
• InChIKey: HFUAUHBPXIPIFS-ACLPAAORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-14-acetyl-2,15-dimethyltetracyclo[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)-14-acetyl-2,15-dimethyltetracyclo[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: 164242311
• PubChem CID: 16396575

CALCULATED PROPERTIES

• Acid pKa: 19.403038
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7813778
• LogD (pH = 7.4): 3.8656552
• Log P: 3.9324946
• Molar Refractivity: 130.1111 cm^3
• Polarizability: 51.46909 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds