(2S,3R,14R)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one

• ChemBase ID: 188546
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: N12C([C@H]3[C@@H]([C@@H]1C(=O)C(C)(C)C)C1OC(C3=O)OC1)c1c(C=C2)cccc1
• Canonical SMILES: O=C1C2OCC(O2)[C@H]2[C@@H]1C1N([C@H]2C(=O)C(C)(C)C)C=Cc2c1cccc2
• InChI: InChI=1S/C21H23NO4/c1-21(2,3)19(24)17-14-13-10-25-20(26-13)18(23)15(14)16-12-7-5-4-6-11(12)8-9-22(16)17/h4-9,13-17,20H,10H2,1-3H3/t13?,14-,15+,16?,17+,20?/m0/s1
• InChIKey: UPJCBOWTRMHLOB-BEDMTGGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,14R)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^7,^1^2]nonadeca-5,7,9,11-tetraen-15-one
• IUPAC Traditional name: (2S,3R,14R)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^7,^1^2]nonadeca-5,7,9,11-tetraen-15-one

Database IDs

• PubChem SID: 164244456
• PubChem CID: 16397128

CALCULATED PROPERTIES

• Acid pKa: 13.2854185
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6666383
• LogD (pH = 7.4): 3.2781484
• Log P: 3.5990891
• Molar Refractivity: 96.0794 cm^3
• Polarizability: 37.538452 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds