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

• ChemBase ID: 182894
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: N12[C@@H]([C@@H]3[C@@H]([C@H]1C(=O)C)[C@@H]1OC(C3=O)OC1)C=Cc1c2cccc1.C(=O)(O)C
• Canonical SMILES: CC(=O)[C@@H]1[C@H]2[C@H]3COC(O3)C(=O)[C@@H]2[C@@H]2N1c1ccccc1C=C2.CC(=O)O
• InChI: InChI=1S/C18H17NO4.C2H4O2/c1-9(20)16-15-13-8-22-18(23-13)17(21)14(15)12-7-6-10-4-2-3-5-11(10)19(12)16;1-2(3)4/h2-7,12-16,18H,8H2,1H3;1H3,(H,3,4)/t12-,13?,14-,15+,16-,18?;/m1./s1
• InChIKey: WJTDMUCMKKOTPE-AFBLUNMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3S,13R,14S)-3-acetyl-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; acetic acid
• IUPAC Traditional name: (1S,2S,3S,13R,14S)-3-acetyl-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; acetic acid

Database IDs

• PubChem SID: 164238804
• PubChem CID: 16395556

CALCULATED PROPERTIES

• Acid pKa: 14.300365
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1927752
• LogD (pH = 7.4): 2.1927752
• Log P: 2.1927752
• Molar Refractivity: 83.7334 cm^3
• Polarizability: 32.03672 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Description: 2 Conformers
• Classification: Rare Derivatives of Natural Compounds