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85960-17-4

Basic Information
CAS No.: 85960-17-4
Name: IMIPENEM
Molecular Structure:
Molecular Structure of 85960-17-4 (IMIPENEM)
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
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Specification

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.