9H,18H-5,21:12,17-Dimethenodibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione,9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-, (9S)- (169939-94-0)

The Ruboxistaurin, with cas registry number 169939-94-0, has the systematic name of (9S)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-di(metheno)dibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione. And its system generated number is 0169939940.

Physical properties about this chemical are: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 2.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 18.95; (7)ACD/KOC (pH 5.5): 4.13; (8)ACD/KOC (pH 7.4): 109.29; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 59.71 Å²; (13)Index of Refraction: 1.695; (14)Molar Refractivity: 133.94 cm³; (15)Molar Volume: 348.1 cm³; (16)Polarizability: 53.09×10^-24cm³; (17)Surface Tension: 54.1 dyne/cm; (18)Enthalpy of Vaporization: 108.54 kJ/mol; (19)Vapour Pressure: 4.93E-22 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C6NC(=O)C=5c1cn(c2ccccc12)CCO[C@H](CN(C)C)CCn4c3ccccc3c(c4)C=56
(2)InChI: InChI=1/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
(3)InChIKey: ZCBUQCWBWNUWSU-SFHVURJKBT
(4)Std. InChI: InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
(5)Std. InChIKey: ZCBUQCWBWNUWSU-SFHVURJKSA-N