Midecamycin Acetate

The Quinoline, 2,4-dichloro-7-methoxy-, with the CAS registry number 55881-07-7 and EINECS registry number 259-879-6, has the systematic name of (4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-(acetyloxy)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4-(acetyloxy)-4,6-dimethyl-5-(propanoyloxy)tetrahydro-2H-pyran-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyltetr ahydro-2H-pyran-2-yl]oxy}-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl propanoate (non-preferred name). And the molecular formula of the chemical is C₄₅H₇₁NO₁₇.

The characteristics of Leucomycin V,3B,9-diacetate 3,4B-dipropanoate are as followings: (1)ACD/LogP: 5.25; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 3.46; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 94.17; (6)ACD/BCF (pH 7.4): 3212.93; (7)ACD/KOC (pH 5.5): 279.58; (8)ACD/KOC (pH 7.4): 9538.64; (9)#H bond acceptors: 18; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 218.19 Å²; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 227.54 cm³; (15)Molar Volume: 742.5 cm³; (16)Polarizability: 90.2×10^-24cm³; (17)Surface Tension: 49.2 dyne/cm; (18)Density: 1.2 g/cm³; (19)Flash Point: 485.2 °C; (20)Enthalpy of Vaporization: 145.08 kJ/mol; (21)Boiling Point: 878.7 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(=O)O[C@H]3/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]1C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O1)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H]3C
(2)InChI: InChI=1/C45H71NO17/c1-13-34(50)59-33-23-36(52)55-26(4)18-16-15-17-19-32(58-29(7)48)25(3)22-31(20-21-47)41(42(33)54-12)62-44-39(53)38(46(10)11)40(27(5)57-44)61-37-24-45(9,63-30(8)49)43(28(6)56-37)60-35(51)14-2/h15-17,19,21,25-28,31-33,37-44,53H,13-14,18,20,22-24H2,1-12H3/b16-15+,19-17+/t25-,26-,27-,28+,31+,32+,33-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1
(3)InChIKey: GQNZGCARKRHPOH-RQIKCTSVBA

The toxicity data is as follows: