Roburic acid

The CAS register number of Roburic acid is 6812-81-3. It also can be called as 3,4-Secours-4(23),12-dien-3-oic acid and the systematic name about this chemical is 3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-2-isopropenyl-1,4a,4b,6a,9,10-hexamethyl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]propanoic acid. The molecular formula about this chemical is C₃₀H₄₈O₂ and the molecular weight is 440.707.

Physical properties about Roburic acid are: (1)ACD/LogP: 11.09; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.26; (4)ACD/LogD (pH 7.4): 8.46; (5)#H bond acceptors: 2; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 37.3 Å²; (9)Index of Refraction: 1.531; (10)Molar Refractivity: 133.58 cm³; (11)Molar Volume: 431.3 cm³; (12)Polarizability: 52.95x10^-24cm³; (13)Surface Tension: 39.3 dyne/cm; (14)Density: 1.02 g/cm³; (15)Flash Point: 424.8 °C; (16)Enthalpy of Vaporization: 87.88 kJ/mol; (17)Boiling Point: 528.5 °C at 760 mmHg; (18)Vapour Pressure: 1.4E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=C)[C@@H]4CC[C@]3(C)[C@H](C\C=C1/[C@@]3(C)CC[C@@]2(C)CC[C@@H](C)[C@H](C)[C@@H]12)[C@@]4(C)CCC(O)=O
(2)InChI: InChI=1/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1
(3)InChIKey: RPPYCVULPFKBOG-CSHKLQQTBF
(4)Std. InChI: InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1
(5)Std. InChIKey: RPPYCVULPFKBOG-CSHKLQQTSA-N