The Spectinomycin sulfate tetrahydrate, with the CAS registry number 64058-48-6, has the systematic name of (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one sulfate hydrate (1:1:4). And the molecular formula of this chemical is C14H34N2O15S.
The physical properties of Spectinomycin sulfate tetrahydrate are as following: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.73; (4)ACD/LogD (pH 7.4): -0.27; (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): 3.39; (9)#H bond acceptors: 9; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 78.93 Å2; (13)Flash Point: 306.4 °C; (14)Enthalpy of Vaporization: 100.06 kJ/mol; (15)Boiling Point: 583.1 °C at 760 mmHg; (16)Vapour Pressure: 5.05E-16 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)O.O=C1[C@@]2(O[C@@H]3[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@H]3O[C@@H]2O[C@@H](C1)C)O.O.O.O.O
(2)InChI: InChI=1/C14H24N2O7.H2O4S.4H2O/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;1-5(2,3)4;;;;/h5,7-13,15-16,18-20H,4H2,1-3H3;(H2,1,2,3,4);4*1H2/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;;;;/m1...../s1
(3)InChIKey: OBZDRKHRQYPQDZ-SACNDDTHBO
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 3867mg/kg (3867mg/kg) | "Compounds Available for Fundamental Research, Volume II-6, Antibiotics, A Program of Upjohn Company Research Laboratory." Vol. 2(6), Pg. -, 1971. | |
mouse | LD50 | intravenous | 1022mg/kg (1022mg/kg) | "Compounds Available for Fundamental Research, Volume II-6, Antibiotics, A Program of Upjohn Company Research Laboratory." Vol. 2(6), Pg. -, 1971. | |
rat | LD50 | oral | > 5gm/kg (5000mg/kg) | "Compounds Available for Fundamental Research, Volume II-6, Antibiotics, A Program of Upjohn Company Research Laboratory." Vol. 2(6), Pg. -, 1971. |
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