CAS No.116783-35-8,FMOC-THR(GALNAC(AC)3-ALPHA-D)-OH Suppliers

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Basic Information

Molecular Structure:
CAS No.:	116783-35-8
Name:	FMOC-THR(GALNAC(AC)3-ALPHA-D)-OH
Article Data:	27

Formula:	C₃₃H₃₈N₂O₁₃
Molecular Weight:	670.67
Synonyms:	17:PN: WO2007079448 PAGE: 38 claimed sequence;Fmoc-Thr(galnac(Ac)3-alpha-D)-OH;N-Fmoc-O-beta-(2-acetamido-2-deoxy-3,4,6-tri-O-acetyl-alpha-D-galactopyranosyl)-L-threonine;
Density:	1.38 g/cm³
Melting Point:	178-183°C
Boiling Point:	857.074 °C at 760 mmHg
Flash Point:	472.142 °C
PSA:	202.09000
LogP:	2.82130

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Specification

The CAS register number of Fmoc-Thr(galnac(Ac)3-alpha-D)-OH is 116783-35-8. It also can be called as N-Fmoc-O-beta-(2-acetamido-2-deoxy-3,4,6-tri-O-acetyl-alpha-D-galactopyranosyl)-L-threonine and the systematic name about this chemical is (2S,3R)-3-({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid (non-preferred name). It belongs to the Amino Acid.

Physical properties about Fmoc-Thr(galnac(Ac)3-alpha-D)-OH are: (1)ACD/LogP: 3.84; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 15; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 202.09Å²; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 164.415 cm³; (15)Molar Volume: 485.891 cm³; (16)Polarizability: 65.179x10^-24cm³; (17)Surface Tension: 62.59 dyne/cm; (18)Enthalpy of Vaporization: 130.507 kJ/mol; (19)Boiling Point: 857.074 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)[C@@H](NC(=O)OCC3c1ccccc1c2ccccc23)[C@@H](C)O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4NC(C)=O
(2)InChI: InChI=1/C33H38N2O13/c1-16(27(31(40)41)35-33(42)44-14-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25)45-32-28(34-17(2)36)30(47-20(5)39)29(46-19(4)38)26(48-32)15-43-18(3)37/h6-13,16,25-30,32H,14-15H2,1-5H3,(H,34,36)(H,35,42)(H,40,41)/t16-,26-,27+,28-,29-,30-,32-/m1/s1
(3)InChIKey: OXLCJWGAUPPZQJ-WPYJLJGXBK
(4)Std. InChI: InChI=1S/C33H38N2O13/c1-16(27(31(40)41)35-33(42)44-14-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25)45-32-28(34-17(2)36)30(47-20(5)39)29(46-19(4)38)26(48-32)15-43-18(3)37/h6-13,16,25-30,32H,14-15H2,1-5H3,(H,34,36)(H,35,42)(H,40,41)/t16-,26-,27+,28-,29-,30-,32-/m1/s1
(5)Std. InChIKey: OXLCJWGAUPPZQJ-WPYJLJGXSA-N