(1S,2R,5S,10R,11S,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 benzoate

• ChemBase ID: 210905
• Molecular Formular: C29H39NO5
• Molecular Mass: 481.62366
• Monoisotopic Mass: 481.28282335
• SMILES: [C@]12(C([C@@H](C[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC1)C[C@@H](OC(=O)c1ccccc1)CC3)C)CC2)O)(/C(=N/O)/C)OC)C
• Canonical SMILES: O/N=C(/C1(OC)[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)\C
• InChI: InChI=1S/C29H39NO5/c1-18(30-33)29(34-4)25(31)17-24-22-11-10-20-16-21(35-26(32)19-8-6-5-7-9-19)12-14-27(20,2)23(22)13-15-28(24,29)3/h5-10,21-25,31,33H,11-17H2,1-4H3/b30-18+/t21-,22+,23-,24-,25+,27-,28-,29?/m0/s1
• InChIKey: GXDRQKRSEWVQDF-BRACFRCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,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 benzoate
• IUPAC Traditional name: (1S,2R,5S,10R,11S,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 benzoate

Database IDs

• PubChem SID: 164266815
• PubChem CID: 16403550

CALCULATED PROPERTIES

• Acid pKa: 7.601958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.902712
• LogD (pH = 7.4): 4.695633
• Log P: 4.9069357
• Molar Refractivity: 134.9131 cm^3
• Polarizability: 52.998135 Å^3
• Polar Surface Area: 88.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds