30,34-dihydroxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,22,24,26,28,31-hexadecaene-12,21-dione

• ChemBase ID: 294630
• Molecular Formular: C34H16O4
• Molecular Mass: 488.48844
• Monoisotopic Mass: 488.10485899
• SMILES: Oc1c2c3c(O)cc4c5c(cccc5)C(=O)c5c4c3c(cc5)c3c2c2c(cc3)C(=O)c3c(cccc3)c2c1
• Canonical SMILES: O=C1c2ccccc2c2c3c1ccc1c3c(c(c2)O)c2c3c1ccc1c3c(cc2O)c2c(C1=O)cccc2
• InChI: InChI=1S/C34H16O4/c35-25-13-23-15-5-1-3-7-19(15)33(37)21-11-9-17-18-10-12-22-28-24(16-6-2-4-8-20(16)34(22)38)14-26(36)32(30(18)28)31(25)29(17)27(21)23/h1-14,35-36H
• InChIKey: MGYICCKROPVHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 30,34-dihydroxynonacyclo[18.10.2.2^2,^5.0^3,^1^6.0^4,^1^3.0^6,^1^1.0^1^7,^3^1.0^2^2,^2^7.0^2^8,^3^2]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,22,24,26,28,31-hexadecaene-12,21-dione
• IUPAC Traditional name: 30,34-dihydroxynonacyclo[18.10.2.2^2,^5.0^3,^1^6.0^4,^1^3.0^6,^1^1.0^1^7,^3^1.0^2^2,^2^7.0^2^8,^3^2]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,22,24,26,28,31-hexadecaene-12,21-dione
• Synonyms: 16,17-Dihydroxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione

Database IDs

• CAS Number: 128-59-6
• MDL Number: MFCD00034580
• PubChem SID: 180680161
• PubChem CID: 5354980

CALCULATED PROPERTIES

• Acid pKa: 8.308958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.9322696
• LogD (pH = 7.4): 6.88169
• Log P: 6.9329386
• Molar Refractivity: 146.442 cm^3
• Polarizability: 63.21172 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%