(1S,11S,18S,20R,21R,22S)-17-[(4-nitrophenyl)methyl]-9-oxo-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2(7),3,5,14-tetraen-17-ium bromide

• ChemBase ID: 192995
• Molecular Formular: C28H28BrN3O4
• Molecular Mass: 550.44362
• Monoisotopic Mass: 549.12631839
• SMILES: [C@]123[C@H]4N(C(=O)C[C@H]5[C@@H]4[C@H]4C(=CCO5)C[N+]([C@@H]1C4)(CC3)Cc1ccc([N+](=O)[O-])cc1)c1c2cccc1.[Br-]
• Canonical SMILES: O=C1C[C@@H]2OCC=C3[C@@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N+]([C@@H]1C4)(C3)Cc1ccc(cc1)[N+](=O)[O-].[Br-]
• InChI: InChI=1S/C28H28N3O4.BrH/c32-25-14-23-26-20-13-24-28(21-3-1-2-4-22(21)29(25)27(26)28)10-11-31(24,16-18(20)9-12-35-23)15-17-5-7-19(8-6-17)30(33)34;/h1-9,20,23-24,26-27H,10-16H2;1H/q+1;/p-1/t20?,23-,24?,26-,27-,28+,31?;/m0./s1
• InChIKey: FTMSGOSVHZODOL-GOYCUZNZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,11S,18S,20R,21R,22S)-17-[(4-nitrophenyl)methyl]-9-oxo-12-oxa-8,17-diazaheptacyclo[15.5.2.0^1,^1^8.0^2,^7.0^8,^2^2.0^1^1,^2^1.0^1^5,^2^0]tetracosa-2(7),3,5,14-tetraen-17-ium bromide
• IUPAC Traditional name: (1S,11S,18S,20R,21R,22S)-17-[(4-nitrophenyl)methyl]-9-oxo-12-oxa-8,17-diazaheptacyclo[15.5.2.0^1,^1^8.0^2,^7.0^8,^2^2.0^1^1,^2^1.0^1^5,^2^0]tetracosa-2(7),3,5,14-tetraen-17-ium bromide

Database IDs

• PubChem SID: 164248905
• PubChem CID: 10650308

CALCULATED PROPERTIES

• Acid pKa: 17.235085
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.571358
• LogD (pH = 7.4): -1.571358
• Log P: -1.571358
• Molar Refractivity: 142.3586 cm^3
• Polarizability: 49.97725 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Derivatives & analogs of Natural Compounds