(1S,2R,10R,11S,13E,15S)-13-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-one

• ChemBase ID: 210566
• Molecular Formular: C19H27NO2
• Molecular Mass: 301.42318
• Monoisotopic Mass: 301.20417911
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CCCC4)CC3)C)CC2)C/C(=N\O)/C1=O)C
• Canonical SMILES: O/N=C/1\C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CCC2=CCCC[C@]12C
• InChI: InChI=1S/C19H27NO2/c1-18-9-4-3-5-12(18)6-7-13-14(18)8-10-19(2)15(13)11-16(20-22)17(19)21/h5,13-15,22H,3-4,6-11H2,1-2H3/b20-16+/t13-,14+,15+,18+,19+/m1/s1
• InChIKey: KGLKVWLSEPPSBO-OZDCXDRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,13E,15S)-13-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-one
• IUPAC Traditional name: (1S,2R,10R,11S,13E,15S)-13-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-one

Database IDs

• PubChem SID: 164266476
• PubChem CID: 16403358

CALCULATED PROPERTIES

• Acid pKa: 10.153709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.602545
• LogD (pH = 7.4): 4.6017923
• Log P: 4.6025543
• Molar Refractivity: 87.5561 cm^3
• Polarizability: 34.057743 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds