(2S,7S,14Z,15S)-14-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 187476
• Molecular Formular: C21H33NO3
• Molecular Mass: 347.49162
• Monoisotopic Mass: 347.24604392
• SMILES: [C@]12(C3C(C4[C@@](/C(=N\O)/CC4)(CC3)C)CC[C@H]1CC(OC(=O)C)CC2)C
• Canonical SMILES: O/N=C\1/CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)OC(=O)C
• InChI: InChI=1S/C21H33NO3/c1-13(23)25-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(22-24)21(17,3)11-9-18(16)20/h14-18,24H,4-12H2,1-3H3/b22-19-/t14-,15?,16?,17?,18?,20-,21-/m0/s1
• InChIKey: MAIMKJVHBJVMBS-AOXHGGIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,14Z,15S)-14-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (2S,7S,14Z,15S)-14-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

Database IDs

• PubChem SID: 164243386
• PubChem CID: 16396830

CALCULATED PROPERTIES

• Acid pKa: 11.519101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.217678
• LogD (pH = 7.4): 4.217854
• Log P: 4.21789
• Molar Refractivity: 96.7821 cm^3
• Polarizability: 38.676865 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds