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| CAS No.: | 94139-16-9 |
|---|---|
| Name: | Sucrose pentamyristate |
| Molecular Structure: | |
 |
|
| Formula: | C82H152O16 |
| Molecular Weight: | 1394.07 |
| Synonyms: | [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-2,5-Bis(ydroxymethyl)-3,4-di(tetradecanoyloxy)tetrahydrofuran-2-yl]oxy-2-(hydroxymethyl)-4,5-di(tetradecanoyloxy)tetrahydropyran-3-yl] tetradecanoate; |
| EINECS: | 303-032-6 |
| Density: | 1.04 g/cm3 |
| Boiling Point: | 1106.4 °C at 760 mmHg |
| Flash Point: | 255.2 °C |
| PSA: | 219.88000 |
| LogP: | 20.86440 |
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Specification
The Sucrose pentamyristate has the CAS registry number 94139-16-9. Its EINECS number is 303-032-6. This chemical's molecular formula is C82H152O16 and molecular weight is 1394.07. What's more, its IUPAC name is [(2R,3R,4S,5S)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecanoyloxyoxan-2-yl]oxy-3,4-di(tetradecanoyloxy)-5-(tetradecanoyloxymethyl)oxolan-2-yl]methyl tetradecanoate.
Physical properties of Sucrose pentamyristate are: (1)ACD/LogP: 33.44; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 33.44; (4)#H bond acceptors: 16; (5)#H bond donors: 3; (6)#Freely Rotating Bonds: 78; (7)Polar Surface Area: 219.88 Å2; (8)Index of Refraction: 1.504; (9)Molar Refractivity: 396.64 cm3; (10)Molar Volume: 1338.9 cm3; (11)Polarizability: 157.24×10-24cm3; (12)Surface Tension: 45.4 dyne/cm; (13)Density: 1.04 g/cm3; (14)Flash Point: 255.2 °C; (15)Enthalpy of Vaporization: 183.89 kJ/mol; (16)Boiling Point: 1106.4 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCCCC(=O)OCC1C(C(C(O1)(COC(=O)CCCCCCCCCCCCC)OC2C(C(C(C(O2)CO)O)O)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
(2)Isomeric SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)CCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CCCCCCCCCCCCC)OC(=O)
CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
(3)InChI: InChI=1S/C82H152O16/c1-6-11-16-21-26-31-36-41-46-51-56-61-71(84)91-67-70-78(94-73(86)63-58-53-48-43-38-33-28-23-18-13-8-3)80(96-75(88)65-60-55-50-45-40-35-30-25-20-15-10-5)82(97-70,68-92-72(85)62-57-52-47-42-37-32-27-22-17-12-7-2)98-81-79(77(90)76(89)69(66-83)93-81)95-74(87)64-59-54-49-44-39-34-29-24-19-14-9-4/h69-70,76-81,83,89-90H,6-68H2,1-5H3/t69-,70-,76-,77+,78-,79-,80+,81-,82+/m1/s1
(4)InChIKey: BZYKMLANACVTGP-SPSJIOHRSA-N