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| CAS No.: | 481-18-5 |
|---|---|
| Name: | A-SPINASTEROL |
| Molecular Structure: | |
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| Formula: | C29H48O |
| Molecular Weight: | 412.7 |
| Synonyms: | 5-alpha-Stigmasta-7,22-dien-3-beta-ol, (E)-;(3-beta,5-alpha,22E)-Stigmasta-7,22-dien-3-ol;Hitodesterol;Stigmasta-7,22-dien-3-ol, (3-beta,5-alpha,22E)-;Bessisterol;(3S,5S,9R,10R,13S,14R,17R)-17-[(E,2S,5S)-5-ethyl-6-methyl-hept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;Spinasterol;alpha-Spinasterol; |
| EINECS: | 200-258-5 |
| Density: | 0.98 g/cm3 |
| Melting Point: | 168-169° |
| Boiling Point: | 500 °C at 760 mmHg |
| Flash Point: | 219.1 °C |
| PSA: | 20.23000 |
| LogP: | 7.80080 |
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Specification
The a-Spinasterin, with the CAS registry number 481-18-5, is also known as Spinasterol. This chemical's molecular formula is C29H48O and molecular weight is 412.69. What's more, its IUPAC name is (3S, 5S, 9R, 10S, 13R, 14R, 17R)-17-[(E, 2R, 5S)-5-Ethyl-6-methylhept-3-en-2-yl]-10, 13-dimethyl-2, 3, 4, 5, 6, 9, 11, 12, 14, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol. In addition, this chemical's classification code is Drug / Therapeutic Agent.
Physical properties about a-Spinasterin are: (1)ACD/LogP: 10.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.13; (4)ACD/LogD (pH 7.4): 10.13; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 7751022.5; (8)ACD/KOC (pH 7.4): 7751022.5; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 129.12 cm3; (15)Molar Volume: 417.6 cm3; (16)Polarizability: 51.18×10-24 cm3; (17)Surface Tension: 38.2 dyne/cm; (18)Density: 0.98 g/cm3; (19)Flash Point: 219.1 °C; (20)Enthalpy of Vaporization: 88.5 kJ/mol; (21)Boiling Point: 500 °C at 760 mmHg; (22)Vapour Pressure: 4.31E-12 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O[C@H]1CC[C@@]2([C@@H]3\C(=C/C[C@H]2C1)[C@@H]4CC[C@H]([C@@H](/C=C/[C@@H](CC)C(C)C)C)[C@]4(CC3)C)C
(2) InChI: InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1
(3) InChIKey: JZVFJDZBLUFKCA-FXIAWGAOBQ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 479mg/kg (479mg/kg) | Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. Vol. 20, Pg. 257, 1985. |