(12S,16E)-16-(hydroxyimino)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraen-14-one hydrochloride

• ChemBase ID: 181432
• Molecular Formular: C16H17ClN2O3
• Molecular Mass: 320.77078
• Monoisotopic Mass: 320.09277009
• SMILES: N12C3=C(C(=O)O[C@H]3C)/C(=N/O)/CC1c1c(CC2)cccc1.Cl
• Canonical SMILES: O/N=C/1\CC2N(C3=C1C(=O)O[C@H]3C)CCc1c2cccc1.Cl
• InChI: InChI=1S/C16H16N2O3.ClH/c1-9-15-14(16(19)21-9)12(17-20)8-13-11-5-3-2-4-10(11)6-7-18(13)15;/h2-5,9,13,20H,6-8H2,1H3;1H/b17-12+;/t9-,13?;/m0./s1
• InChIKey: TYMZEKGSUMNQMD-INQSEBMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S,16E)-16-(hydroxyimino)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,11(15)-tetraen-14-one hydrochloride
• IUPAC Traditional name: (12S,16E)-16-(hydroxyimino)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,11(15)-tetraen-14-one hydrochloride

Database IDs

• PubChem SID: 164237342
• PubChem CID: 52993182

CALCULATED PROPERTIES

• Acid pKa: 10.532545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0450673
• LogD (pH = 7.4): 2.14779
• Log P: 2.14961
• Molar Refractivity: 78.4651 cm^3
• Polarizability: 29.569534 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Syn/Anti (1:2)
• Classification: Rare Derivatives of Natural Compounds