2-{9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.0^{4,12}.0^{4,21}.0^{5,10}.0^{13,19}]docosa-5,9,17-trien-14-yl}acetic acid

• ChemBase ID: 109218
• Molecular Formular: C21H21N3O7
• Molecular Mass: 427.40734
• Monoisotopic Mass: 427.13795003
• SMILES: OC(=O)CC1OCC=C2CN3CCC45C3CC2C1C4NC1=C(C(=O)C(=O)C=C51)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CC1OCC=C2C3C1C1NC4=C([N+](=O)[O-])C(=O)C(=O)C=C4C41C(C3)N(C2)CC4
• InChI: InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)
• InChIKey: IVEMPCACOMNRGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.0^{4,12}.0^{4,21}.0^{5,10}.0^{13,19}]docosa-5,9,17-trien-14-yl}acetic acid
• IUPAC Traditional name: cacotheline
• Synonyms: CACOTHELINE

Database IDs

• PubChem SID: 162106253
• PubChem CID: 221125

CALCULATED PROPERTIES

• Polarizability: 40.42091 Å^3
• Polar Surface Area: 141.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.6146743
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -3.4338396
• LogD (pH = 7.4): -3.4438207
• Log P: -3.4310694
• Molar Refractivity: 108.1524 cm^3

DETAILS

MP Biomedicals - 05210250

MP Biomedicals Rare Chemical collection