3-[(1R,2R,7R,11S,14R,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-9-en-14-yl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 304908
• Molecular Formular: C26H35NO3
• Molecular Mass: 409.561
• Monoisotopic Mass: 409.26169399
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)C1=CC(=O)NC1=O)C)C)C)(C)C
• Canonical SMILES: O=C1NC(=O)C(=C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C
• InChI: InChI=1S/C26H35NO3/c1-23(2)19-7-6-18-17(24(19,3)11-10-20(23)28)9-13-25(4)16(8-12-26(18,25)5)15-14-21(29)27-22(15)30/h6,14,16-17,19H,7-13H2,1-5H3,(H,27,29,30)/t16-,17-,19-,24+,25-,26+/m0/s1
• InChIKey: MBOKEBRRTSUMOO-CVRFEKSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,2R,7R,11S,14R,15S)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-14-yl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: dysolenticin J
• Synonyms: Laxiracemosin H

Database IDs

• CAS Number: 1241871-28-2

CALCULATED PROPERTIES

• Acid pKa: 10.268207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.329333
• LogD (pH = 7.4): 4.328759
• Log P: 4.3293405
• Molar Refractivity: 117.7411 cm^3
• Polarizability: 45.841328 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder