MUPIROCIN CALCIUM, REFERENCE SPECTRUM EP STANDARD

The Mupirocin calcium dihydrate, with the CAS registry number of 115074-43-6, is also known as Unii-rg38I2p540. This chemical's molecular formula is C₅₂H₈₆CaO₁₈.2H₂O and molecular weight is 1075.34. What's more, both its systematic name and IUPAC name are the same which is called Calcium 9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate dihydrate. This chemical's classification code is Antibacterial (topical).

Physical properties about the Mupirocin calcium dihydrate are: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 38.7; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 282.5; (8)ACD/KOC (pH 7.4): 4.53; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 113.05 Å²; (13)Flash Point: 216.5 °C; (14)Enthalpy of Vaporization: 113.01 kJ/mol; (15)Boiling Point: 672.3 °C at 760 mmHg; (16)Vapour Pressure: 5.91E-21 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES:[Ca+2].[O-]C(=O)CCCCCCCCOC(=O)\C=C(/C)C[C@@H]2OC[C@H](C[C@@H]1O[C@H]1[C@@H](C)[C@@H](O)C)[C@@H](O)[C@H]2O.[O-]C(=O)CCCCCCCCOC(=O)\C=C(/C)C[C@@H]2OC[C@H](C[C@@H]1O[C@H]1[C@@H](C)[C@@H](O)C)[C@@H](O)[C@ H]2O.O.O
(2) InChI:InChI=1/2C26H44O9.Ca.2H2O/c2*1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;;;/h2*13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);;2*1H2/q;;+2;;/p-2/b2*16-13+;;;/t2*17-,18-,19-,20-,21-,24+,25-,26-;;;/m00.../s1
(3) InChIKey:DDHVILIIHBIMQU-FVQGIAOJBK

The toxicity data is as follows: