CAS No.5779-62-4,Sitosterol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5779-62-4
Name:	Sitosterol
Article Data:	56

Formula:	C₂₉H₅₀O
Molecular Weight:	414.715
Synonyms:	3β-Sitosterol;
Density:	0.97 g/cm³
Boiling Point:	501.9 °C at 760 mmHg
Flash Point:	220.4 °C
PSA:	20.23000
LogP:	8.02480

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Specification

The Stigmast-5-en-3-ol, with the CAS registry number of 5779-62-4, is also known as 3β-Sitosterol. This chemical's molecular formula is C₂₉H₅₀O and molecular weight is 414.7067. What's more, its IUPAC name is (8S, 9S, 10R, 13R, 14S, 17R)-17-[(2R, 5R)-5-Ethyl-6-methylheptan-2-yl]-10, 13-dimethyl-2, 3, 4, 7, 8, 9, 11, 12, 14, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol. This chemical's classification code is Antilipemic Agents; Antimetabolites.

Physical properties about Stigmast-5-en-3-ol are: (1)ACD/LogP: 10.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.73; (4)ACD/LogD (pH 7.4): 10.73; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 129.21 cm³; (15)Molar Volume: 424.3 cm³; (16)Surface Tension: 37.6 dyne/cm; (17)Density: 0.97 g/cm³; (18)Flash Point: 220.4 °C; (19)Enthalpy of Vaporization: 88.77 kJ/mol; (20)Boiling Point: 501.9 °C at 760 mmHg; (21)Vapour Pressure: 3.53E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: OC4CC[C@]3(\C(=C/C[C@H]2[C@H]1[C@]([C@@H]([C@H](C)CC[C@@H](CC)C(C)C)CC1)(C)CC[C@@H]23)C4)C
(2) InChI: InChI=1/C29H50O/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/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23?,24+,25-,26+,27+,28+,29-/m1/s1
(3) InChIKey: KZJWDPNRJALLNS-BWRKXDIJBJ