30,34-dimethoxynonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(31),2,4,6,8,10,13,15,18,20(32),22,24,26,29,33-pentadecaene-12,21-dione

• ChemBase ID: 110291
• Molecular Formular: C36H22O4
• Molecular Mass: 518.55748
• Monoisotopic Mass: 518.15180918
• SMILES: COC1=CC2c3ccccc3C(=O)C3=C2C2=C1c1c(OC)cc4c5ccccc5C(=O)c5ccc(C2C=C3)c1c45
• Canonical SMILES: COC1=CC2c3ccccc3C(=O)C3=C2C2=C1c1c(OC)cc4c5c1c(C2C=C3)ccc5C(=O)c1c4cccc1
• InChI: InChI=1S/C36H22O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16,19,25H,1-2H3
• InChIKey: LECAYYRHWOWNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 30,34-dimethoxynonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(31),2,4,6,8,10,13,15,18,20(32),22,24,26,29,33-pentadecaene-12,21-dione
• IUPAC Traditional name: 30,34-dimethoxynonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(31),2,4,6,8,10,13,15,18,20(32),22,24,26,29,33-pentadecaene-12,21-dione
• Synonyms: 16,17-DIMETHOXYVIOLANTHRONE

Database IDs

• CAS Number: 128-58-5
• EC Number: 204-896-6
• PubChem SID: 162095936
• PubChem CID: 25113377

CALCULATED PROPERTIES

• Acid pKa: 11.978381
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1393237
• LogD (pH = 7.4): 5.1393123
• Log P: 5.1393237
• Molar Refractivity: 158.6113 cm^3
• Polarizability: 61.376335 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: JE2315500

DETAILS

MP Biomedicals - 05214457

MP Biomedicals Rare Chemical collection