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| CAS No.: | 171973-67-4 |
|---|---|
| Name: | (S)-O-[2-(Acetylamino)-3-O-benzoyl-2-deoxy-4,6-O-benzylidene-α-D-galactopyranosyl]-N-9-Fmoc-L-serine Phenacyl Ester |
| Molecular Structure: | |
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| Formula: | C48H44N2O12 |
| Molecular Weight: | 840.8692 |
| Synonyms: | [(6S,7S,8R,8aR)-7-Acetamido-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-phenacyloxy-propoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate; |
| Density: | 1.391 g/cm3 |
| Boiling Point: | 1020.573 °C at 760 mmHg |
| Flash Point: | 571.022 °C |
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Specification
The CAS registry number of (S)-O-[2-(Acetylamino)-3-O-benzoyl-2-deoxy-4,6-O-benzylidene-α-D-galactopyranosyl]-N-9-Fmoc-L-serine Phenacyl Ester is 171973-67-4. This chemical's molecular formula is C48H44N2O12 and molecular weight is 840.8692. What's more, its systematic name is called [(6S,7S,8R,8aR)-7-Acetamido-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-phenacyloxy-propoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate. It can be used as intermediate in the preparation of STn Epitope.
Physical properties about (S)-O-[2-(Acetylamino)-3-O-benzoyl-2-deoxy-4,6-O-benzylidene-α-D-galactopyranosyl]-N-9-Fmoc-L-serine Phenacyl Ester are: (1)ACD/LogP: 7.98; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 7.976; (4)ACD/LogD (pH 7.4): 7.975; (5)ACD/BCF (pH 5.5): 679164.5; (6)ACD/BCF (pH 7.4): 676522.438; (7)ACD/KOC (pH 5.5): 520105.719; (8)ACD/KOC (pH 7.4): 518082.438; (9)#H bond acceptors: 14; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 174.02 Å2; (13)Index of Refraction: 1.659; (14)Molar Refractivity: 222.713 cm3; (15)Molar Volume: 604.365 cm3; (16)Surface Tension: 68.186 dyne/cm; (17)Density: 1.391 g/cm3; (18)Flash Point: 571.022 °C; (19)Enthalpy of Vaporization: 149.336 kJ/mol; (20)Boiling Point: 1020.573 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC(=O)N[C@H]1[C@H]([C@@H]2C(COC(O2)c3ccccc3)O[C@@H]1OC[C@@H](C(=O)OCC(=O)c4ccccc4)NC(=O)OCC5c6ccccc6-c7c5cccc7)OC(=O)c8ccccc8
(2) InChI: InChI=1/C48H44N2O12/c1-29(51)49-41-43(61-44(53)31-17-7-3-8-18-31)42-40(28-58-46(62-42)32-19-9-4-10-20-32)60-47(41)57-26-38(45(54)56-27-39(52)30-15-5-2-6-16-30)50-48(55)59-25-37-35-23-13-11-21-33(35)34-22-12-14-24-36(34)37/h2-24,37-38,40-43,46-47H,25-28H2,1H3,(H,49,51)(H,50,55)/t38-,40?,41-,42-,43+,46?,47-/m0/s1
(3) InChIKey: FJDRGSPYAKZQMA-FWLMGMFLBM