(2R,13R,15S)-13-hydroxy-14-[(1E)-1-(hydroxyimino)ethyl]-14-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 189656
• Molecular Formular: C24H37NO5
• Molecular Mass: 419.55428
• Monoisotopic Mass: 419.26717329
• SMILES: [C@]12(C([C@@H](CC1C1C([C@@]3(C(=CC1)CC(OC(=O)C)CC3)C)CC2)O)(/C(=N/O)/C)OC)C
• Canonical SMILES: O/N=C(/C1(OC)[C@H](O)CC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C)\C
• InChI: InChI=1S/C24H37NO5/c1-14(25-28)24(29-5)21(27)13-20-18-7-6-16-12-17(30-15(2)26)8-10-22(16,3)19(18)9-11-23(20,24)4/h6,17-21,27-28H,7-13H2,1-5H3/b25-14+/t17?,18?,19?,20?,21-,22+,23+,24?/m1/s1
• InChIKey: FRVKEWVTLSYVMG-UQOAVJFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,13R,15S)-13-hydroxy-14-[(1E)-1-(hydroxyimino)ethyl]-14-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (2R,13R,15S)-13-hydroxy-14-[(1E)-1-(hydroxyimino)ethyl]-14-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

Database IDs

• PubChem SID: 164245566
• PubChem CID: 16397346

CALCULATED PROPERTIES

• Acid pKa: 7.601958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8485377
• LogD (pH = 7.4): 2.6414587
• Log P: 2.8527615
• Molar Refractivity: 114.2426 cm^3
• Polarizability: 45.288647 Å^3
• Polar Surface Area: 88.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds