EPOXOMICIN

The L-Threoninamide,N-acetyl-N-methyl-L-isoleucyl-L-isoleucyl-N-[(1S)-3-methyl-1-[[(2R)-2-methyl-2-oxiranyl]carbonyl]butyl]-, with the CAS registry number of 134381-21-8, is also known as Epoxomicin. Its molecular formula is C₂₈H₅₀N₄O₇ and molecular weight is 554.72. What's more, its IUPAC name is (2S,3S)-2-[[(2S,3S)-2-[Acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-3-methylpentanamide. We can get it from actinomycete strain Q996-17.

Physical properties about the L-Threoninamide,N-acetyl-N-methyl-L-isoleucyl-L-isoleucyl-N-[(1S)-3-methyl-1-[[(2R)-2-methyl-2-oxiranyl]carbonyl]butyl]- are: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.81; (4)ACD/LogD (pH 7.4): 2.81; (5)ACD/BCF (pH 5.5): 79.92; (6)ACD/BCF (pH 7.4): 80.02; (7)ACD/KOC (pH 5.5): 799.83; (8)ACD/KOC (pH 7.4): 800.86; (9)#H bond acceptors: 11; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 120.07 Å²; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 147.03 cm³; (15)Molar Volume: 496.3 cm³; (16)Surface Tension: 43.7 dyne/cm; (17)Density: 1.117 g/cm³; (18)Flash Point: 400.9 °C; (19)Enthalpy of Vaporization: 123.09 kJ/mol; (20)Boiling Point: 739.2 °C at 760 mmHg; (21)Vapour Pressure: 3.18E-25 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C(N[C@H](C(=O)NC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)C)C)[C@@H](C)CC)[C@@H](C)CC)[C@H](O)C)CC(C)C)[C@@]1(OC1)C
(2) InChI: InChI=1/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-26(37)22(18(7)33)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,29,33H,11-14H2,1-10H3,(H,30,38)(H,31,36,37)/t16-,17-,18+,20?,21-,22-,23-,28+/m0/s1
(3) InChIKey: ZWCBKZGIPPDRLY-TXLQCSLMBQ