2,5-dioxopyrrolidin-1-yl 2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetate

• ChemBase ID: 212889
• Molecular Formular: C27H36N2O6
• Molecular Mass: 484.58454
• Monoisotopic Mass: 484.25733688
• SMILES: N1(C(=O)CCC1=O)OC(=O)CON=C1C=C2[C@@](C3C(C4[C@@](C(CC4)C(=O)C)(CC3)C)CC2)(CC1)C
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C27H36N2O6/c1-16(30)20-6-7-21-19-5-4-17-14-18(10-12-26(17,2)22(19)11-13-27(20,21)3)28-34-15-25(33)35-29-23(31)8-9-24(29)32/h14,19-22H,4-13,15H2,1-3H3/t19?,20?,21?,22?,26-,27+/m0/s1
• InChIKey: KNOFWHBRXRNINE-IOHPNBQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-({[(2R,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetate

Database IDs

• PubChem SID: 164268799
• PubChem CID: 71753252

CALCULATED PROPERTIES

• Acid pKa: 17.69339
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.3789766
• LogD (pH = 7.4): 3.383555
• Log P: 3.3836136
• Molar Refractivity: 127.6477 cm^3
• Polarizability: 50.170696 Å^3
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds