(2R,5Z,15S)-5-({2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethoxy}imino)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl propanoate

• ChemBase ID: 212274
• Molecular Formular: C28H38N2O7
• Molecular Mass: 514.61052
• Monoisotopic Mass: 514.26790157
• SMILES: N1(C(=O)CCC1=O)OC(=O)CO/N=C/1\C=C2[C@@](C3C(C4[C@@](C(OC(=O)CC)CC4)(CC3)C)CC2)(CC1)C
• Canonical SMILES: CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=C/C(=N\OCC(=O)ON3C(=O)CCC3=O)/CC[C@]12C
• InChI: InChI=1S/C28H38N2O7/c1-4-25(33)36-22-8-7-20-19-6-5-17-15-18(11-13-27(17,2)21(19)12-14-28(20,22)3)29-35-16-26(34)37-30-23(31)9-10-24(30)32/h15,19-22H,4-14,16H2,1-3H3/b29-18-/t19?,20?,21?,22?,27-,28-/m0/s1
• InChIKey: DAFQGATXWUFLLN-XZHDXSDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5Z,15S)-5-({2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethoxy}imino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl propanoate
• IUPAC Traditional name: (2R,5Z,15S)-5-({2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethoxy}imino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl propanoate

Database IDs

• PubChem SID: 164268184
• PubChem CID: 16404362

CALCULATED PROPERTIES

• Acid pKa: 17.70195
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7380486
• LogD (pH = 7.4): 3.7420425
• Log P: 3.7420938
• Molar Refractivity: 133.1506 cm^3
• Polarizability: 52.72842 Å^3
• Polar Surface Area: 111.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds