CAS No.115431-24-8,HEPTYL 2-ACETAMIDO-3,4,6-TRI-O-ACETYL-2-DEOXY-BETA-D-GLUCOPYRANOSIDE Suppliers

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Molecular Structure:
CAS No.:	115431-24-8
Name:	HEPTYL 2-ACETAMIDO-3,4,6-TRI-O-ACETYL-2-DEOXY-BETA-D-GLUCOPYRANOSIDE
Article Data:	3

Formula:	C₂₁H₃₅NO₉
Molecular Weight:	445.51
Synonyms:	heptyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-glucopyranoside;β-D-glucopyranoside, heptyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate;
EINECS:	1533716-785-6
Density:	1.162 g/cm³
Boiling Point:	565.963 °C at 760 mmHg
Flash Point:	296.084 °C
PSA:	126.46000
LogP:	2.02040

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Specification

The Heptyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-beta-D-glucopyranoside, with the CAS registry number 115431-24-8, has the systematic name of heptyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-glucopyranoside. And the molecular formula of the chemical is C₂₁H₃₅NO₉.

The characteristics of Heptyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-beta-D-glucopyranoside are as followings: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 142; (6)ACD/BCF (pH 7.4): 142; (7)ACD/KOC (pH 5.5): 1209; (8)ACD/KOC (pH 7.4): 1209; (9)#H bond acceptors: 10; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 126.46 Å²; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 109.951 cm³; (15)Molar Volume: 383.345 cm³; (16)Polarizability: 43.588×10^-24cm³; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.162 g/cm³; (19)Flash Point: 296.084 °C; (20)Enthalpy of Vaporization: 84.995 kJ/mol; (21)Boiling Point: 565.963 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(=O)OC[C@H]1O[C@@H](OCCCCCCC)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
(2)InChI: InChI=1/C21H35NO9/c1-6-7-8-9-10-11-27-21-18(22-13(2)23)20(30-16(5)26)19(29-15(4)25)17(31-21)12-28-14(3)24/h17-21H,6-12H2,1-5H3,(H,22,23)/t17-,18-,19-,20-,21-/m1/s1
(3)InChIKey: RBCLSYRDYAVQGI-PFAUGDHABO