(1S,18R)-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid

• ChemBase ID: 194825
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: N12C(=O)C3[C@@]4(C1C1C(c5c2cccc5)OCC1)O[C@H](C3C(=O)O)C=C4
• Canonical SMILES: OC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N1C3C3CCOC3c3c1cccc3)O2
• InChI: InChI=1S/C19H17NO5/c21-17-14-13(18(22)23)12-5-7-19(14,25-12)16-10-6-8-24-15(10)9-3-1-2-4-11(9)20(16)17/h1-5,7,10,12-16H,6,8H2,(H,22,23)/t10?,12-,13?,14?,15?,16?,19+/m1/s1
• InChIKey: ADBRMMHYTJFVFR-OIKCUUMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,18R)-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.0^1,^1^6.0^2,^1^4.0^3,^7.0^8,^1^3]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid
• IUPAC Traditional name: (1S,18R)-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.0^1,^1^6.0^2,^1^4.0^3,^7.0^8,^1^3]henicosa-8(13),9,11,19-tetraene-17-carboxylic acid

Database IDs

• PubChem SID: 164250735
• PubChem CID: 16398416

CALCULATED PROPERTIES

• Acid pKa: 3.9116797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.89141566
• LogD (pH = 7.4): -2.5044942
• Log P: 0.7030238
• Molar Refractivity: 86.2178 cm^3
• Polarizability: 33.541237 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds