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Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, monosodium salt, (6a,11b)- (2375-03-3)

Identification
Name:Pregna-1,4-diene-3,20-dione,21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, monosodium salt, (6a,11b)-
Synonyms:Pregna-1,4-diene-3,20-dione,11b,17,21-trihydroxy-6a-methyl-, 21-(hydrogensuccinate), monosodium salt (8CI);Succinic acid, 21-monoester with 11b,17,21-trihydroxy-6a-methylpregna-1,4-diene-3,20-dione,monosodium salt (8CI);6alpha-Methylprednisolone 21-sodiumhemisuccinate;6alpha-Methylprednisolone sodium hemisuccinate;6alpha-Methylprednisolone sodium succinate;6alpha-Methylpregnisolone 21-sodiumsuccinate;Methylprednisolone sodiumsuccinate;Metypred;NSC 48989;Sodiummethylprednisolone succinate;Solu-Medrone;Urbason Solubile;6alpha-Methylprednisolone hemisuccinate;
CAS:2375-03-3
EINECS: 219-156-8
Molecular Formula: C26H33NaO8
Molecular Weight: 497.59
InChI: InChI=1/C26H34O8.Na/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24;/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31);/q;+1/p-1/t14-,16?,17?,19-,23?,24-,25-,26-;/m0./s1
Molecular Structure: (C26H33NaO8) Pregna-1,4-diene-3,20-dione,11b,17,21-trihydroxy-6a-methyl-, 21-(hydrogensuccinate), monosodium salt...
Properties
Flash Point: 230.7°C
Boiling Point: 689.6°Cat760mmHg
Density:g/cm3
Appearance:lyophilized powder
Specification:

The 6alpha-Methylprednisolone sodium succinate with the cas number 2375-03-3, is also called sodium 4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate named by IUPAC. It's system names are (1)Pregna-1,4-diene-3,20-dione, 11-beta,17,21-trihydroxy-6-alpha-methyl-, 21- (hydrogen succinate), monosodium salt ; (2)Pregna-1,4-diene-3,20-dione, 11beta,17,21-trihydroxy-6alpha-methyl-, 21-(hydrogen succinate), monosodium salt (8CI) ; (3)Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-6-methyl-, monosodium salt,(6alpha,11beta)-. It belongs to the following product categories: (1)Pharmaceutical Intermediates; (2)Aromatic Ketones (substituted); (3)ketone; (4)Materials Science so on. It is stable under ambient conditions and soluble in water, as well as ethanol and methanol, but may be light sensitive, and is incompatible with strong oxidizing agents. It is a prednisolone derivative with similar anti-inflammatory action.

Physical properties about 6alpha-Methylprednisolone sodium succinate are: (1)ACD/LogP: 2.69 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1.46 ; (4)ACD/LogD (pH 7.4): -0.33 ; (5)ACD/BCF (pH 5.5): 3.8 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 40.39 ; (8)ACD/KOC (pH 7.4): 1 ; (9)#H bond acceptors: 8 ; (10)#H bond donors: 3 ; (11)#Freely Rotating Bonds: 9 ; (12)Polar Surface Area: 116.2 Å2 ; (13)Flash Point: 230.7 °C ; (14)Enthalpy of Vaporization: 115.58 kJ/mol ; (15)Boiling Point: 689.6 °C at 760 mmHg ; (16)Vapour Pressure: 5.28E-22 mmHg at 25°C

When you are using this chemical, please be cautious about it as the following: It may cause harm to the unborn child while limited evidence of a carcinogenic effect. Hence, do not breathe dust and avoid exposure - obtain special instructions before use. Before you are using this chemical, you should better wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).

You can still convert the following datas into molecular structure :
(1).SMILES: [Na+].[O-]C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]4[C@H]([C@@H](O)C[C@]12C)[C@]/3(/C=C\C(=O)\C=C\3[C@@H](C)C4)C
(2).InChI:InChI=1/C26H34O8.Na/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24;/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31);/q;+1/p-1/t14-,16-,17-,19-,23+,24-,25-,26-;/m0./s1

Toxic information of 6alpha-Methylprednisolone sodium succinate can be showed as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
man TDLo intravenous 571ug/kg/1M-C (0.571mg/kg) CARDIAC: PULSE RATE INCREASE WITHOUT FALL IN BP

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
American Journal of Emergency Medicine. Vol. 5, Pg. 42, 1987.
man TDLo intravenous 43mg/kg/3D-I (43mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES Annals of Internal Medicine. Vol. 104, Pg. 58, 1986.
mouse LD50 intraperitoneal 880mg/kg (880mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 633, 1974.
mouse LD50 intravenous 750mg/kg (750mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 633, 1974.
mouse LD50 oral > 5gm/kg (5000mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 633, 1974.
mouse LD50 subcutaneous 860mg/kg (860mg/kg) VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION

LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA
Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 633, 1974.
rat LD50 intraperitoneal 640mg/kg (640mg/kg) VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA
Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 633, 1974.
rat LD50 intravenous 640mg/kg (640mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: ATAXIA

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 633, 1974.
rat LD50 oral > 5gm/kg (5000mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 633, 1974.
rat LD50 subcutaneous 750mg/kg (750mg/kg) BEHAVIORAL: STIFFNESS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION

VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION
Oyo Yakuri. Pharmacometrics. Vol. 8, Pg. 633, 1974.
women TDLo intravenous 60ug/kg/3D-I (0.06mg/kg) CARDIAC: PULSE RATE Scandinavian Journal of Rheumatology. Vol. 15, Pg. 302, 1986.

Flash Point: 230.7°C
Safety Data
Hazard Symbols T: Toxic
 

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