Echinocandin B,1-[(4R,5R)-4,5-dihydroxy-N2-[[4''-(pentyloxy)[1,1':4',1''-terphenyl]-4-yl]carbonyl]-L-ornithine]- (166663-25-8)

The Anidulafungin with cas registry number of 166663-25-8, belongs to the following product categorie: Antifungals. Its systematic 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.

Physical properties about this chemical 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.

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;
(4)Std. InChI:InChI=1S/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;
(5)Std. InChIKey:JHVAMHSQVVQIOT-MFAJLEFUSA-N

The toxicity data is as follows: