Stigmasterol

The Stigmasterol with CAS registry number of 83-48-7 is also known as Stigmasta-5,22-dien-3-ol, (3beta,22E)-. The IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol. It belongs to product categories of Steroids; Biochemistry; Hydroxysteroids. Its EINECS registry number is 201-482-7. In addition, the formula is C₂₉H₄₈O and the molecular weight is 412.70. Besides, it is used as raw material for steroid hormone synthesis.

Physical properties about Stigmasterol are: (1)D/LogP: 10.21; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.21; (4)ACD/LogD (pH 7.4): 10.21; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 8542019; (8)ACD/KOC (pH 7.4): 8542019; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.53; (13)Molar Refractivity: 129.12 cm³; (14)Molar Volume: 417.6 cm³; (15)Surface Tension: 38.2 dyne/cm; (16)Density: 0.98 g/cm³; (17)Flash Point: 219.4 °C; (18)Enthalpy of Vaporization: 88.66 kJ/mol; (19)Boiling Point: 501.1 °C at 760 mmHg; (20)Vapour Pressure: 3.84E-12 mmHg at 25 °C.

Preparation of Stigmasterol: it is extracted from soybean oil. Firstly, the unsaponifiable in soybean oil is dealed by acetylation and bromination. Then the reactant is dissolved in mixed solvent of ether and acetic acid. Secondly, tetrabromide is separated and extracted. At last, product is obtained after debromination and saponification through Zinc and acetic acid.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Besides, it has danger of serious damage to health by prolonged exposure through inhalation and if swallowed. However, there is limited evidence of a carcinogenic effect. During using it, wear suitable protective clothing and gloves. Do not breathe dust and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
2. Isomeric SMILES: CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
3. InChI: InChI=1S/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/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
4. InChIKey: HCXVJBMSMIARIN-PHZDYDNGSA-N