ECHINOCANDIN B

The Echinocandin B with the CAS registry number 79411-15-7 is also called Antibiotic A-30912A nucleus. The IUPAC name is 9-amino-23-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6,20-bis(1-hydroxyethyl)-16-methylhexadecahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosine-5,8,14,19, 22,25(9H,25aH)-hexone. In addition, the molecular formula is C₃₄H₅₁N₇O₁₅ and the molecular weight is 797.81. It belongs the class of Antifungals.

The properties of the Echinocandin B are: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 22; (7)#H bond donors: 15; (8)#Freely Rotating Bonds: 15; (9)Polar Surface Area: 365.11 Å²; (10)Index of Refraction: 1.689; (11)Molar Refractivity: 190.45 cm³; (12)Molar Volume: 498.2 cm³; (13)Polarizability: 75.5 ×10^-24cm³; (14)Surface Tension: 102.2 dyne/cm; (15)Density: 1.6 g/cm³; (16)Flash Point: 758.6 °C; (17)Enthalpy of Vaporization: 209.93 kJ/mol; (18)Boiling Point: 1330.8 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc(cc1)C(O)C(O)C4NC(=O)C2CC(O)CN2C(=O)C(NC(=O)C(N)CC(O)C(O)NC(=O)C3C(O)C(C)CN3C(=O)C(NC4=O)C(C)O)C(C)O
(2)InChI: InChI=1/C34H51N7O15/c1-12-10-41-24(25(12)47)32(54)39-30(52)20(46)9-18(35)28(50)36-21(13(2)42)33(55)40-11-17(45)8-19(40)29(51)38-23(31(53)37-22(14(3)43)34(41)56)27(49)26(48)15-4-6-16(44)7-5-15/h4-7,12-14,17-27,30,42-49,52H,8-11,35H2,1-3H3,(H,36,50)(H,37,53)(H,38,51)(H,39,54)
(3)InChIKey: BLKJKIJFNJAQIZ-UHFFFAOYAX