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| CAS No.: | 82597-74-8 |
|---|---|
| Name: | Sarsasapogenin |
| Molecular Structure: | |
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| Formula: | C27H44O3 |
| Molecular Weight: | 416.645 |
| Synonyms: | Sarsasapogenin |
| EINECS: | 204-776-3 |
| Density: | 1.11 g/cm3 |
| Melting Point: | 18oC |
| Boiling Point: | 516.6 °C at 760 mmHg |
| Flash Point: | 266.2 °C |
| Appearance: | white or off-withe powder |
| PSA: | 38.69000 |
| LogP: | 5.79380 |
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Specification
The Sarsasapogenin, with the CAS registry number 82597-74-8, has the systematic name of (3beta,5beta,25S)-spirostan-3-ol. It belongs to the product category of the group of Anemarrhenae. And the molecular formula of the chemical is C27H44O3.
The characteristics of Sarsasapogenin are as followings: (1)ACD/LogP: 6.21; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.21; (4)ACD/LogD (pH 7.4): 6.21; (5)ACD/BCF (pH 5.5): 30645.03; (6)ACD/BCF (pH 7.4): 30645.03; (7)ACD/KOC (pH 5.5): 56613.64; (8)ACD/KOC (pH 7.4): 56613.64; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 119.65 cm3; (15)Molar Volume: 374.3 cm3; (16)Polarizability: 47.43×10-24cm3; (17)Surface Tension: 43.8 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 266.2 °C; (20)Enthalpy of Vaporization: 90.78 kJ/mol; (21)Boiling Point: 516.6 °C at 760 mmHg; (22)Vapour Pressure: 7.83E-13 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O1[C@@H]4[C@H]([C@@H]([C@]12OC[C@H](CC2)C)C)[C@@]5(C)CC[C@@H]3[C@@]6(C)CC[C@H](O)C[C@H]6CC[C@H]3[C@@H]5C4
(2)InChI: InChI=1/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
(3)InChIKey: GMBQZIIUCVWOCD-WWASVFFGBR