(2E)-2,11,28-trimethyl-19-methylidene-13,30-dioxaheptacyclo[21.11.0.06,18.07,15.010,14.024,32.027,31]tetratriaconta-1(23),2,6,10(14),11,15,17,24(32),27(31),28,33-undecaene-8,9,25,26-tetrone

• ChemBase ID: 304306
• Molecular Formular: C36H28O6
• Molecular Mass: 556.60392
• Monoisotopic Mass: 556.18858862
• SMILES: c1c2c(c3c(c1)C(=C)CCCc1c(C(=CCC3)C)ccc3c1C(=O)C(=O)c1c3occ1C)C(=O)C(=O)c1c2occ1C
• Canonical SMILES: Cc1coc2c1C(=O)C(=O)c1c2ccc2c1CCC=C(C)c1ccc3c(c1CCCC2=C)C(=O)C(=O)c1c3occ1C
• InChI: InChI=1S/C36H28O6/c1-17-7-5-9-24-22(12-14-26-30(24)34(40)32(38)28-20(4)16-42-36(26)28)18(2)8-6-10-23-21(17)11-13-25-29(23)33(39)31(37)27-19(3)15-41-35(25)27/h8,11-16H,1,5-7,9-10H2,2-4H3/b18-8+
• InChIKey: SXQCYGZVSVUMEL-QGMBQPNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2,11,28-trimethyl-19-methylidene-13,30-dioxaheptacyclo[21.11.0.0^6,^1^8.0^7,^1^5.0^1^0,^1^4.0^2^4,^3^2.0^2^7,^3^1]tetratriaconta-1(23),2,6,10(14),11,15,17,24(32),27(31),28,33-undecaene-8,9,25,26-tetrone
• IUPAC Traditional name: (2E)-2,11,28-trimethyl-19-methylidene-13,30-dioxaheptacyclo[21.11.0.0^6,^1^8.0^7,^1^5.0^1^0,^1^4.0^2^4,^3^2.0^2^7,^3^1]tetratriaconta-1(23),2,6,10(14),11,15,17,24(32),27(31),28,33-undecaene-8,9,25,26-tetrone
• Synonyms: Neoprzewaquinone A

Database IDs

• CAS Number: 630057-39-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.9875364
• LogD (pH = 7.4): 7.9875364
• Log P: 7.9875364
• Molar Refractivity: 161.8553 cm^3
• Polarizability: 62.42308 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Red powder

Product Information

• Purity: 98.5