(1S,2S,5E,7S,10R,11S,14S,15S)-5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol

• ChemBase ID: 208891
• Molecular Formular: C19H31NO2
• Molecular Mass: 305.45494
• Monoisotopic Mass: 305.23547924
• SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@](CC3)([C@H](CC4)O)C)CC[C@H]1C/C(=N/O)/CC2)C
• Canonical SMILES: O/N=C/1\CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
• InChI: InChI=1S/C19H31NO2/c1-18-9-7-13(20-22)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21-22H,3-11H2,1-2H3/b20-13+/t12-,14-,15-,16-,17-,18-,19-/m0/s1
• InChIKey: VHLNMRCAXRWHOK-FMPYOAEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5E,7S,10R,11S,14S,15S)-5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol
• IUPAC Traditional name: (1S,2S,5E,7S,10R,11S,14S,15S)-5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol

Database IDs

• PubChem SID: 164264801
• PubChem CID: 9922541

CALCULATED PROPERTIES

• Acid pKa: 11.448386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.419875
• LogD (pH = 7.4): 3.420688
• Log P: 3.4207375
• Molar Refractivity: 87.4248 cm^3
• Polarizability: 34.845753 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds