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

• ChemBase ID: 213108
• Molecular Formular: C27H34N2O6
• Molecular Mass: 482.56866
• Monoisotopic Mass: 482.24168682
• SMILES: N1(C(=O)CCC1=O)OC(=O)CO/N=C\1/C=C2[C@@](C3C(C4[C@@]([C@@](C#C)(CC4)O)(CC3)C)CC2)(CC1)C
• Canonical SMILES: C#C[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=C/C(=N/OCC(=O)ON3C(=O)CCC3=O)/CC[C@]12C
• InChI: InChI=1S/C27H34N2O6/c1-4-27(33)14-11-21-19-6-5-17-15-18(9-12-25(17,2)20(19)10-13-26(21,27)3)28-34-16-24(32)35-29-22(30)7-8-23(29)31/h1,15,19-21,33H,5-14,16H2,2-3H3/b28-18+/t19?,20?,21?,25-,26-,27+/m0/s1
• InChIKey: UTEUPAXBGATIDW-WMSIGFFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-({[(2R,5E,14S,15S)-14-ethynyl-14-hydroxy-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,5E,14S,15S)-14-ethynyl-14-hydroxy-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: 164269018
• PubChem CID: 16404858

CALCULATED PROPERTIES

• Acid pKa: 17.594933
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7488465
• LogD (pH = 7.4): 2.752241
• Log P: 2.7522843
• Molar Refractivity: 126.842 cm^3
• Polarizability: 49.625484 Å^3
• Polar Surface Area: 105.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds