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S-budesonide(CAS No. 51333-22-3)

S-budesonide C25H34O6 (cas 51333-22-3) Molecular Structure

51333-22-3 Structure

Identification and Related Records

【Name】
S-budesonide
【CAS Registry number】
51333-22-3
【Synonyms】
Budesonide
【EINECS(EC#)】
257-139-7
【Molecular Formula】
C25H34O6 (Products with the same molecular formula)
【Molecular Weight】
430.54
【Inchi】
InChI=1/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20-,21?,22+,23-,24-,25+/m0/s1
【Canonical SMILES】
CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C
【Isomers smiles】
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@
]2(O1)C(=O)CO)C)O)C
【MOL File】
51333-22-3.mol

Chemical and Physical Properties

【Appearance】
white solid
【Density】
1.27 g/cm3
【Melting Point】
221-232 °C (dec.)
【Boiling Point】
599.7 °C at 760mmHg
【Refractive Index】
1.592
【Flash Point】
201.8 °C
【Solubilities】
Insoluble
【Stability】
Stable at normal temperatures and pressures.
【HS Code】
29372900
【Storage temp】
Store at RT
【Computed Properties】
Molecular Weight:430.53386 [g/mol]
Molecular Formula:C25H34O6
XLogP3-AA:2.5
H-Bond Donor:2
H-Bond Acceptor:6
Rotatable Bond Count:4
Tautomer Count:9
Exact Mass:430.235539
MonoIsotopic Mass:430.235539
Topological Polar Surface Area:93.1
Heavy Atom Count:31
Formal Charge:0
Complexity:862
Isotope Atom Count:0
Defined Atom Stereocenter Count:8
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:6
Feature 3D Donor Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:5
Effective Rotor Count:5.6
Conformer Sampling RMSD:0.8
CID Conformer Count:6

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R40
【Safety Statements 】
S22;S36
【Safety】

Hazard Codes:?HarmfulXn
Risk Statements: 40-36/37/38-20/21/22?
R40: Limited evidence of a carcinogenic effect.?
R36/37/38: Irritating to eyes, respiratory system and skin.?
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 22-36-26?
S22: Do not breathe dust.?
S36: Wear suitable protective clothing.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
RTECS: TU3723000
Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes.

【Specification】

?Budesonide (CAS NO.51333-22-3) is also named as (11-beta,16-alpha)-16,17-(Butylidenebis(oxy))-11,21-dihydroxypregna-1,4-diene-3,20-dione ; (RS)-11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with butyraldehyde ; 16-alpha,17-alpha-Butylidenedioxy-11-beta,21-dihydroxy-1,4-pregnadiene-3,20-dione ; Bidien ; Budecort Inhaler ; Budeson ; Budesonide ; CCRIS 5230 ; Cortivent ;?Entocort ; Entocort EC ; Micronyl ; Preferid ; Pulmicort ; Pulmicort Flexhaler ; Pulmicort Respules ; Respules ; Rhinocort .?Budesonide (CAS NO.51333-22-3) is white solid. It?is toxic. So the storage environment should be ventilate, low-temperature and dry.

Use and Manufacturing

【Usage】

A non-halogenated glucocorticoid related to triamcinolone hexacetonide. Used as an antiinflammatory agent

Biomedical Effects and Toxicity

【Biological Activity】
Synthetic anti-inflammatory glucocorticoid that displays chemopreventive activity. Prevents formation of lung adenomas and adenocarcinomas in mice following inhalation or oral administration. Reverses DNA hypomethylation and modulates expression of cancer related genes.
【Pharmacological Action】
- Substances that reduce or suppress INFLAMMATION.
- Agents that cause an increase in the expansion of a bronchus or bronchial tubes.
- A group of CORTICOSTEROIDS that affect carbohydrate metabolism (GLUCONEOGENESIS, liver glycogen deposition, elevation of BLOOD SUGAR), inhibit ADRENOCORTICOTROPIC HORMONE secretion, and possess pronounced anti-inflammatory activity. They also play a role in fat and protein metabolism, maintenance of arterial blood pressure, alteration of the connective tissue response to injury, reduction in the number of circulating lymphocytes, and functioning of the central nervous system.
【Therapeutic Uses】
A non-halogenated glucocorticoid related to triamcinolone hexacetonide. Used as an antiinflammatory agent
【Biomedical Effects and Toxicity】
Synthetic anti-inflammatory glucocorticoid that displays chemopreventive activity. Prevents formation of lung adenomas and adenocarcinomas in mice following inhalation or oral administration. Reverses DNA hypomethylation and modulates expression of cancer related genes.

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