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4613-78-9

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Basic Information
CAS No.: 4613-78-9
Name: beta-Gentiobiose octaacetate
Article Data: 36
Molecular Structure:
Molecular Structure of 4613-78-9 (beta-Gentiobiose octaacetate)
Formula: C28H38O19
Molecular Weight: 678.598
Synonyms: beta-D-Gentiobiose octaacetate;
Density: 1.37 g/cm3
Melting Point: 191-195 °C
Boiling Point: 661.384 °C at 760 mmHg
Flash Point: 272.155 °C
PSA: 238.09000
LogP: -0.83080
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Specification

The beta-Gentiobiose octaacetate, with the CAS registry number of 4613-78-9, is also known as beta-D-Gentiobiose octaacetate. This chemical's molecular formula is C28H38O19 and molecular weight is 678.59. What's more, its systematic name is called 1, 2, 3, 4-Tetra-O-acetyl-6-O-(2, 3, 4, 6-tetra-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranose.

Physical properties about beta-Gentiobiose octaacetate are: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 90; (6)ACD/BCF (pH 7.4): 90; (7)ACD/KOC (pH 5.5): 872; (8)ACD/KOC (pH 7.4): 872; (9)#H bond acceptors: 19; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 238.09 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 147.474 cm3; (15)Molar Volume: 495.296 cm3; (16)Surface Tension: 53.177 dyne/cm; (17)Density: 1.37 g/cm3; (18)Flash Point: 272.155 °C; (19)Enthalpy of Vaporization: 97.311 kJ/mol; (20)Boiling Point: 661.384 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C)O[C@@H]2O[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O
(2) InChI: InChI=1/C28H38O19/c1-11(29)37-9-19-21(39-12(2)30)23(41-14(4)32)25(43-16(6)34)27(46-19)38-10-20-22(40-13(3)31)24(42-15(5)33)26(44-17(7)35)28(47-20)45-18(8)36/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
(3) InChIKey: GNTLGGDVHFXGLI-QACPWNKNBO