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38416-56-7

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Basic Information
CAS No.: 38416-56-7
Name: BENZYL 2-ACETAMIDO-3,4,6-TRI-O-BENZYL-2-DEOXY-ALPHA-D-GLUCOPYRANOSIDE
Article Data: 6
Molecular Structure:
Molecular Structure of 38416-56-7 (BENZYL 2-ACETAMIDO-3,4,6-TRI-O-BENZYL-2-DEOXY-ALPHA-D-GLUCOPYRANOSIDE)
Formula: C36H39NO6
Molecular Weight: 581.709
Synonyms: Benzyl2-acetamido-3,4,6-tri-O-benzyl-a-D-glucopyranoside;N-[(2S,3S,4R,5S)-2,4,5-tribenzyloxy-6-(benzyloxymethyl)tetrahydropyran-3-yl]acetamide;
Density: 1.208 g/cm3
Melting Point: 167-168°C
Boiling Point: 737.858 °C at 760 mmHg
Flash Point: 400.042 °C
PSA: 75.25000
LogP: 6.21130
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Specification

The a-D-Glucopyranoside, phenylmethyl2-(acetylamino)-2-deoxy-3,4,6-tris-O-(phenylmethyl)-, with the CAS registry number 38416-56-7, is also known as Benzyl 2-Acetamido-3,4,6-tri-O-benzyl-2-deoxy-α-D-glucopyranoside. This chemical's molecular formula is C36H39NO6 and molecular weight is 581.7. What's more, its systematic name is N-[(2S,3S,4R,5S)-2,4,5-tribenzyloxy-6-(benzyloxymethyl)tetrahydropyran-3-yl]acetamide.

Physical properties of a-D-Glucopyranoside, phenylmethyl2-(acetylamino)-2-deoxy-3,4,6-tris-O-(phenylmethyl)- are: (1)ACD/LogP: 5.87; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.87; (4)ACD/LogD (pH 7.4): 5.87; (5)ACD/BCF (pH 5.5): 17018.275; (6)ACD/BCF (pH 7.4): 17018.275; (7)ACD/KOC (pH 5.5): 37160.066; (8)ACD/KOC (pH 7.4): 37160.066; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 75.25 Å2; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 166.779 cm3; (15)Molar Volume: 481.452 cm3; (16)Polarizability: 66.116×10-24 cm3; (17)Surface Tension: 53.396 dyne/cm; (18)Density: 1.208 g/cm3; (19)Flash Point: 400.042 °C; (20)Enthalpy of Vaporization: 107.637 kJ/mol; (21)Boiling Point: 737.858 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@@H](C(O[C@@H]1OCc2ccccc2)COCc3ccccc3)OCc4ccccc4)OCc5ccccc5
(2)InChI: InChI=1/C36H39NO6/c1-27(38)37-33-35(41-24-30-18-10-4-11-19-30)34(40-23-29-16-8-3-9-17-29)32(26-39-22-28-14-6-2-7-15-28)43-36(33)42-25-31-20-12-5-13-21-31/h2-21,32-36H,22-26H2,1H3,(H,37,38)/t32?,33-,34+,35+,36-/m0/s1
(3)InChIKey: XYWAVJMRMSMGKO-OURCARMZBZ