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CAS No.: | 85960-17-4 |
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Name: | IMIPENEM |
Molecular Structure: | |
Formula: | C28H42N5NaO9S2 |
Molecular Weight: | 662.74 |
Synonyms: | 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,6-[(1R)-1-hydroxyethyl]-3-[[2-[(iminomethyl) amino]ethyl]thio]-7-oxo-,(5R,6S)-,mixt. with (2Z)-7-[[(2R)-2-amino-2-carboxyethyl] thio]-2-[[[(1S)-2,2-dimethylcyclopropyl]- carbonyl]amino]-2-heptenoic acid monosodium salt;Tienam;Zienam;Imipenem-cilastatin sodium mixt.;Cilastatin sodium mixture with Imipenem; |
EINECS: | 264-734-5 |
Boiling Point: | 655.5 °C at 760 mmHg |
Flash Point: | 350.2 °C |
PSA: | 283.60000 |
LogP: | 0.68890 |
The IUPAC name of Imipenem and cilastatin sodium is sodium; (Z)-7-[(2R)-2-amino-3-hydroxy-3-oxopropyl]sulfanyl-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoate;(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid. With the CAS registry number 85960-17-4, it is also named as Zienam. The product's category is Antibacterial. In addition, its molecular formula is C28H42N5NaO9S2 and its molecular weight is 662.74.
The other characteristics of Imipenem and cilastatin sodium can be summarized as: (1)ACD/LogP: 2.42; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.97; (4)ACD/LogD (pH 7.4): -1.11; (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: 7; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 112.45 Å2; (13)Flash Point: 350.2 °C; (14)Enthalpy of Vaporization: 105.28 kJ/mol; (15)Boiling Point: 655.5 °C at 760 mmHg; (16)Vapour Pressure: 7.13E-19 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: [Na+].O=C(O)[C@@H](N)CSCCCC/C=C(/C([O-])=O)NC(=O)[C@H]1CC1(C)C.O=C(O)/C1=C(\SCC/N=C/N)C[C@H]2N1C(=O)[C@@H]2[C@H](O)C
(2)InChI: InChI=1/C16H26N2O5S.C12H17N3O4S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);/q;;+1/p-1/b12-6-;;/t10-,11+;6-,7-,9-;/m11./s1
(3)InChIKey: VEVHCKVFLWYWCN-NZLVROEABM
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 1068mg/kg (1068mg/kg) | Drugs in Japan Vol. -, Pg. 134, 1990. | |
mouse | LD50 | oral | > 5gm/kg (5000mg/kg) | Drugs in Japan Vol. -, Pg. 134, 1990. | |
mouse | LD50 | subcutaneous | 1922mg/kg (1922mg/kg) | Drugs in Japan Vol. -, Pg. 134, 1990. | |
rat | LD50 | intravenous | > 1316mg/kg (1316mg/kg) | Drugs in Japan Vol. -, Pg. 134, 1990. | |
rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Drugs in Japan Vol. -, Pg. 134, 1990. | |
rat | LD50 | subcutaneous | 2gm/kg (2000mg/kg) | Drugs in Japan Vol. -, Pg. 134, 1990. |