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Stigmast-5-en-3-ol, (3b)-(CAS No. 83-46-5)

Stigmast-5-en-3-ol, (3b)- C29H50O (cas 83-46-5) Molecular Structure

83-46-5 Structure

Identification and Related Records

【Name】
Stigmast-5-en-3-ol, (3b)-
【CAS Registry number】
83-46-5
【Synonyms】
Nimbosterol(6CI)
Stigmast-5-en-3b-ol (8CI)
(-)-b-Sitosterol
(24R)-Ethylcholest-5-en-3b-ol
(24R)-Stigmast-5-en-3b-ol
22,23-Dihydrostigmasterol
24a-Ethylcholesterol
Angelicin
Angelicin (steroid)
Azuprostat
Betaprost
Cinchol
Cupreol
Harzol
NSC18173
NSC 49083
NSC 8096
Prostasal
Quebrachol
Rhammol
Rhamnol
SKF 14463
Sito-Lande
Sobatum
Stigmasterol, 22,23-dihydro-
D5-Stigmasten-3b-ol
a-Dihydrofucosterol
a-Phytosterol
【EINECS(EC#)】
201-480-6
【Molecular Formula】
C29H50O (Products with the same molecular formula)
【Molecular Weight】
414.71
【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
【InChIKey】
KZJWDPNRJALLNS-YYRRVRNASA-N
【Canonical SMILES】
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
【Isomers smiles】
CC[C@H](CC[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
【MOL File】
83-46-5.mol

Chemical and Physical Properties

【Appearance】
white solid
【Density】
0.97 g/cm3
【Melting Point】
139-142℃
【Boiling Point】
501.9 oC at 760 mmHg
【Refractive Index】
1.521
【Flash Point】
220.4 oC
【Alpha】
-28 o (C=2, CHCL3)
【Water】
INSOLUBLE
【Storage temp】
?20°C
【Computed Properties】
Molecular Weight:414.7067 [g/mol]
Molecular Formula:C29H50O
XLogP3-AA:9.3
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:6
Exact Mass:414.386166
MonoIsotopic Mass:414.386166
Topological Polar Surface Area:20.2
Heavy Atom Count:30
Formal Charge:0
Complexity:634
Isotope Atom Count:0
Defined Atom Stereocenter Count:9
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:4
Feature 3D Ring Count:4
Effective Rotor Count:8
Conformer Sampling RMSD:1
CID Conformer Count:9

Safety and Handling

【Hazard Codes】
Xn:;
【Risk Statements】
R38
【Safety Statements 】
S24/25
【Transport】
OTH
【Specification】

The Beta-sitosterol, with the?CAS registry number 83-46-5, is a kind of white powder with no odour. This chemical is insoluble in water while soluble in chloroform and carbon disulfide, with the product categories including Miscellaneous Natural Products; Biochemistry; Hydroxysteroids; Steroids; Natural Plant Extract. As to its usage, it is widely applied in many ways. It could be used as the Lipid-lowering drugs, and it could also be used as the acridine and health food.

The physical properties of this chemical are as below: (1)ACD/LogP: 10.73; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 1; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 9.23; (7)Index of Refraction: 1.521; (8)Molar Refractivity: 129.21 cm3; (9)Molar Volume: 424.3 cm3; (10)Polarizability: 51.22 ×10-24 cm3; (11)Surface Tension: 37.6 dyne/cm; (12)Density: 0.97 g/cm3; (13)Flash Point: 220.4 °C; (14)Enthalpy of Vaporization: 88.77 kJ/mol; (15)Boiling Point: 501.9 °C at 760 mmHg; (16)Vapour Pressure: 3.53E-12 mmHg at 25°C; (17)Exact Mass: 414.386166; (18)MonoIsotopic Mass: 414.386166; (19)Topological Polar Surface Area: 20.2; (20)Heavy Atom Count: 30; (21)Complexity: 634.

When you deal with this chemical, you should be careful. For one thing, it is irritant to eyes, respiratory system and skin, which may also cause inflammation to the skin or other mucous membranes. For another thing, it is harmful? which may cause damage to health, and it may have danger of serious damage to health by prolonged exposure through inhalation and if swallowed. Besides, it has the limited evidence of a carcinogenic effect. Therefore, you should take the following instructions to protect yourself. Wear suitable protective clothing, then avoid contacting with skin and eyes. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In addition, remember not to breathe dust.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
(2)Isomeric SMILES: CC[C@H](CC[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/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
(4)InChIKey: KZJWDPNRJALLNS-VJSFXXLFSA-N?

Biomedical Effects and Toxicity

【Pharmacological Action】
- Substances that lower the levels of certain LIPIDS in the BLOOD. They are used to treat HYPERLIPIDEMIAS.

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Raw materials

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