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| CAS No.: | 98503-07-2 |
|---|---|
| Name: | dilactitol tyramine |
| Molecular Structure: | |
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| Formula: | C32H54INO21 |
| Molecular Weight: | 915.22 |
| Synonyms: | (2R,3R,4R,5S)-6-{[2-(4-hydroxy-3-iodophenyl)ethyl][(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexyl]amino}-3-{[(3R,4S,5R,6R) -3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexane-1,2,4,5-tetrol (non-preferred name);D-Glucitol, 1,1'-((2-(4-hydroxy-3-(iodo-125I)phenyl)ethyl)imino)bis(4-O-beta-D-galactopyranosyl-;Tyramine dilactitol; |
| Density: | 1.877 g/cm3 |
| Boiling Point: | 1219.8 °C at 760 mmHg |
| Flash Point: | 691.5 °C |
| PSA: | 384.07000 |
| LogP: | -8.63850 |
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Specification
The CAS registry number of D-Glucitol,1,1'-[[2-[4-hydroxy-3-(iodo-125I)phenyl]ethyl]imino]bis[1-deoxy-4-O-b-D-galactopyranosyl-(9CI) is 98503-07-2. In addition, the molecular formula is 32H54INO21 and the molecular weight is 915.22. The systematic name is (2R,3R,4R,5S)-6-{[2-(4-hydroxy-3-iodophenyl)ethyl][(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexyl]amino}-3-{[(3R,4S,5R,6R) -3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}hexane-1,2,4,5-tetrol. What's more, it should be stored in sealed container, and put in a cool and dry place.
Physical properties about D-Glucitol,1,1'-[[2-[4-hydroxy-3-(iodo-125I)phenyl]ethyl]imino]bis[1-deoxy-4-O-b-D-galactopyranosyl-(9CI) are: (1)ACD/LogP: -5.44; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -7.13; (4)ACD/LogD (pH 7.4): -5.67; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 22; (10)#H bond donors: 17; (11)#Freely Rotating Bonds: 38; (12)Polar Surface Area: 197.07 Å2; (13)Index of Refraction: 1.719; (14)Molar Refractivity: 192.53 cm3; (15)Molar Volume: 487.7 cm3; (16)Polarizability: 76.32×10-24cm3; (17)Surface Tension: 121.3 dyne/cm; (18)Density: 1.87 g/cm3; (19)Flash Point: 691.5 °C; (20)Enthalpy of Vaporization: 189.93 kJ/mol; (21)Boiling Point: 1219.8 °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: Ic1c(O)ccc(c1)CCN(C[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)CO
(2)InChI: InChI=1/C32H54INO21/c33-13-5-12(1-2-14(13)39)3-4-34(6-15(40)21(44)29(17(42)8-35)54-31-27(50)25(48)23(46)19(10-37)52-31)7-16(41)22(45)30(18(43)9-36)55-32-28(51)26(49)24(47)20(11-38)53-32/h1-2,5,15-32,35-51H,3-4,6-11H2/t15-,16-,17+,18+,19+,20+,21+,22+,23-,24-,25-,26-,27+,28+,29+,30+,31-,32?/m0/s1
(3)InChIKey: REIOWOMOIKSGTH-HZZDPQGQBA