Phenanthro[1,10,9,8-opqra]perylene-7,14-dione,1,3,4,6,8,13-hexahydroxy-10-(hydroxymethyl)-11-methyl- (55954-61-5)

The Pseudohypericin with the CAS number 55954-61-5 is also called Phenanthro[1,10,9,8-opqra]perylene-7,14-dione,1,3,4,6,8,13-hexahydroxy-10-(hydroxymethyl)-11-methyl-. The systematic name is 1,3,4,6,8,13-hexahydroxy-10-(hydroxymethyl)-11-methylphenanthro[1,10,9,8-opqra]perylene-7,14-dione. Its molecular formula is C₃₀H₁₆O₉. The product category is Anthraquinones, Hydroquinones and Quinones.

The properties of the Pseudohypericin are: (1)ACD/LogP: 6.75; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 6.73; (4)ACD/LogD (pH 7.4): 5.91; (5)ACD/BCF (pH 5.5): 75433.2; (6)ACD/BCF (pH 7.4): 11393.94; (7)ACD/KOC (pH 5.5): 106296.7; (8)ACD/KOC (pH 7.4): 16055.77; (9)#H bond acceptors: 9; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 98.75 Å²; (13)Index of Refraction: 2.169; (14)Molar Refractivity: 144.19 cm³; (15)Molar Volume: 260.9 cm³; (16)Polarizability: 57.16×10^-24cm³; (17)Surface Tension: 167.8 dyne/cm; (18)Enthalpy of Vaporization: 167.46 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c7c6c4c1c(c(O)cc(O)c12)c3c(O)cc(O)c8c3c4c5c(c(O)cc(c5c6c(cc7O)C)CO)C8=O
(2)InChI: InChI=1/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3
(3)InChIKey: YXBUQQDFTYOHQI-UHFFFAOYAZ