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298-39-5

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Basic Information
CAS No.: 298-39-5
Name: STREPTOMYCIN SULFATE (1:3) SALT)
Molecular Structure:
Molecular Structure of 298-39-5 (STREPTOMYCIN SULFATE (1:3) SALT))
Formula: C42H84N14O36S3
Molecular Weight: 1457.38
Synonyms: Strepcin;Strep-gran;Streptomyzinsulfat;Bis-(4-O-(2-O-(2-desoxy-2-methylamino-α-L-glucopyranosyl)-α-L-streptosyl)-L-streptidin)-trisulfat;
Boiling Point: 948.2 °C at 760 mmHg
Flash Point: 527.3 °C
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Specification

The Streptomycin sulfate (2:3) (salt), with the CAS registry number 298-39-5, is also known as Agristrep. This chemical's molecular formula is C42H84N14O36S3 and molecular weight is 1457.38. What's more, its IUPAC name is 2-[(1R,2R,3S,4R,5R,6S)-3-(Diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine; sulfuric acid. Its classification codes are: (1)Agricultural Chemical; (2)Antibacterial [Tuberculostatic]; (3)Drug/Therapeutic Agent; (4)Germicide, Bactericide, Disinfectant; (5)Human Data; (6)Mutation Data; (7)Reproductive Effect.

Physical properties of Streptomycin sulfate (2:3) (salt) are: (1)ACD/LogP: -1.52; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -6.54; (4)ACD/LogD (pH 7.4): -5.43; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 19; (10)#H bond donors: 16; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 159.52 Å2; (13)Flash Point: 527.3 °C; (14)Enthalpy of Vaporization: 156.55 kJ/mol; (15)Boiling Point: 948.2 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O
(2)Isomeric SMILES: C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O.C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O
(3)InChI: InChI=1S/2C21H39N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1
(4)InChIKey: QTENRWWVYAAPBI-YCRXJPFRSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
hamster LD50 oral 400mg/kg (400mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: FOOD INTAKE (ANIMAL)

GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"		 Toxicology and Applied Pharmacology. Vol. 14, Pg. 510, 1969.
Link to PubMed
infant TDLo intraperitoneal 170mg/kg (170mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES		 British Medical Journal. Vol. 1, Pg. 557, 1961.
mouse LD50 intravenous 90200ug/kg (90.2mg/kg)   Antibiotiki. Vol. 18, Pg. 444, 1973.
Link to PubMed
mouse LD50 oral 430mg/kg (430mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 106, 1982.
mouse LD50 subcutaneous 403mg/kg (403mg/kg)   Antibiotics Annual. Vol. 4, Pg. 574, 1956/1957.
rat LD50 oral 430mg/kg (430mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 106, 1982.
rat LD50 subcutaneous 600mg/kg (600mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 12, Pg. 597, 1962.
Link to PubMed