2-({[(2R,14R,15S)-14-acetyl-14-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetic acid

• ChemBase ID: 190532
• Molecular Formular: C25H35NO6
• Molecular Mass: 445.5485
• Monoisotopic Mass: 445.24643785
• SMILES: [C@]12([C@@](CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)O)/CC3)CC1)C)CC2)(OC(=O)C)C(=O)C)C
• Canonical SMILES: OC(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C25H35NO6/c1-15(27)25(32-16(2)28)12-9-21-19-6-5-17-13-18(26-31-14-22(29)30)7-10-23(17,3)20(19)8-11-24(21,25)4/h13,19-21H,5-12,14H2,1-4H3,(H,29,30)/t19?,20?,21?,23-,24-,25-/m0/s1
• InChIKey: NIJDYRWVCFKWIL-DWSVNQEMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246442
• PubChem CID: 71753134

CALCULATED PROPERTIES

• Acid pKa: 4.0422907
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0702522
• LogD (pH = 7.4): 0.47989467
• Log P: 3.1971514
• Molar Refractivity: 117.6454 cm^3
• Polarizability: 46.435844 Å^3
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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