Echinocandin B,1-[(4R,5R)-4,5-dihydroxy-N2-[[4''-(pentyloxy)[1,1':4',1''-terphenyl]-4-yl]carbonyl]-L-ornithine]-

The Anidulafungin with CAS registry number 166663-25-8, belongs to the class of Antifungals. The IUPAC name is N-{(2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-23-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis[(1R)-1-hydroxyethyl]-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydr o-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-4''-(pentyloxy)-1,1':4',1''-terphenyl-4-carboxamide. In addition, the molecular formula is C₅₈H₇₃N₇O₁₇ and the molecular weight is 1140.24. And it is a cyclic hexapeptide echinocandin. It is an antifungal drug originally manufactured and submitted for FDA. This drug is safe to use in patients with any degree of hepatic or renal impairment. What's more, this chemical inhibits glucan synthase, which is important in the formation of β-(1,3)-D-glucan.

Physical properties about Anidulafungin are: (1)ACD/LogP: -3.32; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -3.32; (4)ACD/LogD (pH 7.4): -3.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 24; (10)#H bond donors: 14; (11)#Freely Rotating Bonds: 23; (12)Polar Surface Area: 234.47 Å²; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 294.24 cm³; (15)Molar Volume: 771.3 cm³; (16)Polarizability: 116.64×10^-24cm³; (17)Surface Tension: 88.3 dyne/cm; (18)Enthalpy of Vaporization: 237.59 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C; (20)Density: 1.47 g/cm³; (21)Flash Point: 847 °C; (22)Boiling Point: 1477 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4N7[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5[C@H](C(=O)N[C@H](O)[C@H](O)C[C@H](NC(=O)c3ccc(c2ccc(c1ccc(OCCCCC)cc1)cc2)cc3)C(=O)N[C@H]4[C@H](O)C)[C@@H](O)[C@@H](C)C5)[C@H](O)C)[C@H](O)[C@@H](O)c6ccc(O)c c6)C[C@@H](O)C7
(2)InChI: InChI=1/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1
(3)InChIKey: JHVAMHSQVVQIOT-MFAJLEFUBR

The toxicity data is as follows: