(1S,2S,5R,7S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-13-en-5-yl 3-(morpholin-4-yl)propanoate

• ChemBase ID: 192238
• Molecular Formular: C28H43NO4
• Molecular Mass: 457.64532
• Monoisotopic Mass: 457.31920886
• SMILES: [C@]12(C(=CC[C@H]1[C@H]1[C@@H]([C@@]3([C@H](C[C@H](OC(=O)CCN4CCOCC4)CC3)CC1)C)CC2)C(=O)C)C
• Canonical SMILES: O=C(O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2C(=O)C)C)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/h6,20-22,24-25H,4-5,7-18H2,1-3H3/t20-,21+,22-,24-,25-,27-,28+/m0/s1
• InChIKey: RCYUNIOUJXNLAZ-ZAXFPZCXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl 3-(morpholin-4-yl)propanoate
• IUPAC Traditional name: (1S,2S,5R,7S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-13-en-5-yl 3-(morpholin-4-yl)propanoate

Database IDs

• PubChem SID: 164248148
• PubChem CID: 16397811

CALCULATED PROPERTIES

• Acid pKa: 19.65737
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.037345
• LogD (pH = 7.4): 4.1216226
• Log P: 4.188462
• Molar Refractivity: 130.137 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