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

• ChemBase ID: 187947
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: N12C3=C(C(=O)O[C@H]3C)C(CC1c1c(CC2)cccc1)O
• Canonical SMILES: C[C@@H]1OC(=O)C2=C1N1CCc3c(C1CC2O)cccc3
• InChI: InChI=1S/C16H17NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12-13,18H,6-8H2,1H3/t9-,12?,13?/m0/s1
• InChIKey: GCNLYNSBQKHOBN-ALXWSUNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S)-16-hydroxy-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
• IUPAC Traditional name: (12S)-16-hydroxy-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

Database IDs

• PubChem SID: 164243857
• PubChem CID: 16396917

CALCULATED PROPERTIES

• Acid pKa: 14.157677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.173463
• LogD (pH = 7.4): 1.3452064
• Log P: 1.347901
• Molar Refractivity: 75.5761 cm^3
• Polarizability: 28.760935 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds