N-[(2S,5E,7S,14E,15S)-5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ylidene]hydroxylamine

• ChemBase ID: 187110
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: [C@]12(C3C(C4[C@@](/C(=N/O)/CC4)(CC3)C)CC[C@H]1C/C(=N/O)/CC2)C
• Canonical SMILES: O/N=C/1\CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC/C/2=N\O)C)C
• InChI: InChI=1S/C19H30N2O2/c1-18-9-7-13(20-22)11-12(18)3-4-14-15-5-6-17(21-23)19(15,2)10-8-16(14)18/h12,14-16,22-23H,3-11H2,1-2H3/b20-13+,21-17+/t12-,14?,15?,16?,18-,19-/m0/s1
• InChIKey: VSOSHXRSNPGDSE-KRSMOYQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,5E,7S,14E,15S)-5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(2S,5E,7S,14E,15S)-5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]hydroxylamine

Database IDs

• PubChem SID: 164243020
• PubChem CID: 16396738

CALCULATED PROPERTIES

• Acid pKa: 11.212606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9926565
• LogD (pH = 7.4): 3.9936647
• Log P: 3.9937449
• Molar Refractivity: 90.4242 cm^3
• Polarizability: 35.646595 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds