(1R,2R,3S,13R,14S,16S)-3-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5(10),6,8,11-tetraen-15-one

• ChemBase ID: 185994
• Molecular Formular: C23H19NO4
• Molecular Mass: 373.40126
• Monoisotopic Mass: 373.13140809
• SMILES: N12[C@@H]([C@@H]3[C@H]([C@H]1C(=O)c1ccccc1)[C@H]1O[C@@H](C3=O)OC1)C=Cc1c2cccc1
• Canonical SMILES: O=C1[C@H]2OC[C@H](O2)[C@@H]2[C@H]1[C@H]1C=Cc3c(N1[C@@H]2C(=O)c1ccccc1)cccc3
• InChI: InChI=1S/C23H19NO4/c25-21(14-7-2-1-3-8-14)20-19-17-12-27-23(28-17)22(26)18(19)16-11-10-13-6-4-5-9-15(13)24(16)20/h1-11,16-20,23H,12H2/t16-,17+,18-,19-,20+,23+/m1/s1
• InChIKey: QDRYBDPHWJYSCP-CYHRPERRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,13R,14S,16S)-3-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^5,^1^0]nonadeca-5(10),6,8,11-tetraen-15-one
• IUPAC Traditional name: (1R,2R,3S,13R,14S,16S)-3-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^5,^1^0]nonadeca-5(10),6,8,11-tetraen-15-one

Database IDs

• PubChem SID: 164241904
• PubChem CID: 6547739

CALCULATED PROPERTIES

• Acid pKa: 12.071294
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6173887
• LogD (pH = 7.4): 3.6173885
• Log P: 3.6173887
• Molar Refractivity: 103.9994 cm^3
• Polarizability: 39.746117 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