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Basic Information
CAS No.: 161532-56-5
Name: Posaconazole inter-8
Molecular Structure:
Molecular Structure of 161532-56-5 (Posaconazole inter-8)
Formula: C32H32F2N8O3
Molecular Weight: 614.65
Synonyms: Posaconazole inter-8;Posaconazole intermediate-8;
Density: 1.428 g/cm3
PSA: 106.59000
LogP: 4.31020
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Specification

The systematic name of Posaconazole inter-8 is 4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetrahydrofuran-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one. With the CAS registry number 161532-56-5, it is also named as Posaconazole intermediate-8. In addition, its molecular formula is C32H32F2N8O3 and molecular weight is 614.65.

The other characteristics of Posaconazole inter-8 can be summarized as: (1)ACD/LogP: 4.01; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.847; (4)ACD/LogD (pH 7.4): 3.94; (5)ACD/BCF (pH 5.5): 45.051; (6)ACD/BCF (pH 7.4): 559.092; (7)ACD/KOC (pH 5.5): 247.552; (8)ACD/KOC (pH 7.4): 3072.179; (9)#H bond acceptors: 11; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 100.35 Å2; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 164.13 cm3; (15)Molar Volume: 430.403 cm3; (16)Polarizability: 65.066×10-24cm3; (17)Surface Tension: 56.706 dyne/cm; (18)Density: 1.428 g/cm3.

People can use the following data to convert to the molecule structure.
(1)SMILES: c1cc(ccc1n2cn[nH]c2=O)N3CCN(CC3)c4ccc(cc4)OC[C@H]5C[C@](OC5)(Cn6cncn6)c7ccc(cc7F)F
(2)InChI: InChI=1/C32H32F2N8O3/c33-24-1-10-29(30(34)15-24)32(19-41-21-35-20-37-41)16-23(18-45-32)17-44-28-8-6-26(7-9-28)40-13-11-39(12-14-40)25-2-4-27(5-3-25)42-22-36-38-31(42)43/h1-10,15,20-23H,11-14,16-19H2,(H,38,43)/t23-,32+/m1/s1
(3)InChIKey: BODQCIJGJACIKO-HEIROHQZBC