(1R,2S,4R,6R,7S,10S,11R,14S)-6-[(1E)-1-(hydroxyimino)ethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl benzoate

• ChemBase ID: 210805
• Molecular Formular: C28H35NO4
• Molecular Mass: 449.5818
• Monoisotopic Mass: 449.25660861
• SMILES: [C@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC4)C[C@@H](OC(=O)c4ccccc4)CC5)C)CC3)C[C@H]2O1)C)/C(=N/O)/C
• Canonical SMILES: O/N=C(/[C@@]12O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC=C1[C@]2(C)CC[C@@H](C1)OC(=O)c1ccccc1)\C
• InChI: InChI=1S/C28H35NO4/c1-17(29-31)28-24(33-28)16-23-21-10-9-19-15-20(32-25(30)18-7-5-4-6-8-18)11-13-26(19,2)22(21)12-14-27(23,28)3/h4-9,20-24,31H,10-16H2,1-3H3/b29-17+/t20-,21+,22-,23-,24+,26-,27-,28+/m0/s1
• InChIKey: DSFGOUABGWEHRO-JRUDZWHXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,6R,7S,10S,11R,14S)-6-[(1E)-1-(hydroxyimino)ethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-14-yl benzoate
• IUPAC Traditional name: (1R,2S,4R,6R,7S,10S,11R,14S)-6-[(1E)-1-(hydroxyimino)ethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-14-yl benzoate

Database IDs

• PubChem SID: 164266715
• PubChem CID: 16403497

CALCULATED PROPERTIES

• Acid pKa: 7.5565343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4208765
• LogD (pH = 7.4): 5.1962047
• Log P: 5.425513
• Molar Refractivity: 126.6518 cm^3
• Polarizability: 49.805805 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds