2-Cyano-3,12-dioxooleana-1,9-dien-28-oic acid (218600-44-3)

The 2-Cyano-3,12-dioxooleana-1,9-dien-28-oic acid with the cas number 218600-44-3 is also called CDDO acid. The IUPAC name is (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid. Its molecular formula is C₃₁H₄₁NO₄. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 5.76; (2)# of Rule of 5 Violations: 1 ; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 84.23Ų; (7)Index of Refraction: 1.574; (8)Molar Refractivity: 136.54 cm³; (9)Molar Volume: 413.4 cm³; (10)Polarizability: 54.13×10^-24cm³; (11)Surface Tension: 51.1 dyne/cm; (12)Enthalpy of Vaporization: 102.11 kJ/mol; (13)Vapour Pressure: 1.2×10^-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4C(\C#N)=C/[C@@]5(/C3=C/C(=O)[C@H]2[C@](CC[C@@]1(C(=O)O)CCC(C)(C)C[C@H]12)(C)[C@]3(C)CC[C@H]5C4(C)C)C
(2)InChI: InChI=1/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1
(3)InChIKey: TXGZJQLMVSIZEI-UQMAOPSPBH