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| CAS No.: | 126054-77-1 |
|---|---|
| Name: | (1S,3aβ,8aα)-1-Methyl-1α,4α-dihydroxy-4-(hydroxymethyl)-7β-[1-methyl-1-(β-D-glucopyranosyloxy)ethyl]decahydroazulene-2-one |
| Molecular Structure: | |
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| Formula: | C21H36O10 |
| Molecular Weight: | 448.50 |
| Synonyms: | 2(1H)-Azulenone,7-[1-(b-D-glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-,[1S-(1a,3ab,4a,7b,8aa)]-;Atractyloside A;(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one; |
| Density: | 1.426 g/cm3 |
| Boiling Point: | 684.778 °C at 760 mmHg |
| Flash Point: | 234.092 °C |
| PSA: | 177.14000 |
| LogP: | -1.93880 |
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Specification
The Atractyloside A, with the CAS registry number 126054-77-1, has the systematic name of (3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one. And the molecular formula of the chemical is C21H36O10.
The characteristics of this chemical are as followings: (1)# of Rule of 5 Violations: 2; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 10; (7)#H bond donors: 7; (8)#Freely Rotating Bonds: 12; (9)Polar Surface Area: 177.14 Å2; (10)Index of Refraction: 1.6; (11)Molar Refractivity: 107.348 cm3; (12)Molar Volume: 313.808 cm3; (13)Polarizability: 42.556×10-24cm3; (14)Surface Tension: 73.966 dyne/cm; (15)Density: 1.429 g/cm3; (16)Flash Point: 234.092 °C; (17)Enthalpy of Vaporization: 114.865 kJ/mol; (18)Boiling Point: 684.778 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
(2)InChI: C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
(3)InChIKey: QNBLVYVBWDIWDM-BSLJOXIBBN