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35457-80-8

Basic Information
CAS No.: 35457-80-8
Name: Midecamycin
Molecular Structure:
Molecular Structure of 35457-80-8 (Midecamycin)
Formula: C41H67NO15
Molecular Weight: 813.97
Synonyms: (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-4-(Dimethylamino)-3-hydroxy-5-{[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-y l]oxy}-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl propanoate;Antibiotic SF 837;Antibiotic SF 837A1;AntibioticYL 704B1;Espinomycin A;Macropen;Medecamycin A1;Leucomycin V,3,4B-dipropanoate;Midecamycin A1;Midecin;Momicine;Mydecamycin;Mydecamycin A1;NSC 154011;Normicina;Platenomycin B1;Rubimycin;SF 837A1;Turimycin P3;
EINECS: 252-578-0
Density: 1.219 g/cm3
Melting Point: 155℃ -156℃
Boiling Point: 874.035 °C at 760 mmHg
Flash Point: 482.399 °C
Solubility: Soluble in methanol or ethanol. Insoluble in water
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 206.05000
LogP: 2.76740
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Specification

The Midecamycin, with the CAS registry number 35457-80-8, is also known as Leucomycin V,3,4B-dipropanoate. It belongs to the product categories of Carbohydrates & Derivatives; Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS number is 252-578-0. This chemical's molecular formula is C41H67NO15 and molecular weight is 813.97. What's more, its systematic name is (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-4-(Dimethylamino)-3-hydroxy-5-{[(2S,4R,5S,6S)-4-hydroxy-4,6-dimethyl-5-(propionyloxy)tetrahydro-2H-pyran-2-yl]oxy}-6-methyltetrahydro-2H-pyran-2-y l]oxy}-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl propanoate. Its classification codes are: (1)Anti-Bacterial Agents; (2)Anti-Infective Agents; (3)Antibiotics; (4)Drug / Therapeutic Agent; (5)Natural Product; (6)Reproductive Effect. Its storage temperature is 2-8°C. It is a 16-membered ring macrolide antibiotic used in ophthalmology as well as other medical fields.

Physical properties of Midecamycin are: (1)ACD/LogP: 4.38; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.59; (4)ACD/LogD (pH 7.4): 4.13; (5)ACD/BCF (pH 5.5): 20.49; (6)ACD/BCF (pH 7.4): 699.09; (7)ACD/KOC (pH 5.5): 93.84; (8)ACD/KOC (pH 7.4): 3201.61; (9)#H bond acceptors: 16; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 206.05 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 208.375 cm3; (15)Molar Volume: 667.922 cm3; (16)Polarizability: 82.606×10-24cm3; (17)Surface Tension: 51.54 dyne/cm; (18)Density: 1.219 g/cm3; (19)Flash Point: 482.399 °C; (20)Enthalpy of Vaporization: 144.321 kJ/mol; (21)Boiling Point: 874.035 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=CC[C@H]3C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@@H](OC(=O)CC)[C@H](OC)[C@H]3O[C@@H]2O[C@@H]([C@@H](O[C@@H]1O[C@H]([C@H](OC(=O)CC)[C@](O)(C1)C)C)[C@H](N(C)C)[C@H]2O)C)C
(2)Std. InChI: InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1
(3)Std. InChIKey: DMUAPQTXSSNEDD-QALJCMCCSA-N

The toxicity data is as follows: 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 910mg/kg (910mg/kg)   Chemotherapy Vol. 21, Pg. 711, 1973.
mouse LD50 intravenous 1gm/kg (1000mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 2, Pg. 83, 1980.
mouse LD50 oral 5800mg/kg (5800mg/kg)   Drugs in Japan Vol. 6, Pg. 810, 1982.
mouse LD50 subcutaneous > 5gm/kg (5000mg/kg)   Chemotherapy Vol. 21, Pg. 711, 1973.
rat LD50 intraperitoneal 11300mg/kg (11300mg/kg)   Drugs in Japan Vol. -, Pg. 1330, 1995.
rat LD50 oral 9600mg/kg (9600mg/kg)   Drugs in Japan Vol. 6, Pg. 810, 1982.
rat LD50 subcutaneous > 10gm/kg (10000mg/kg)   Drugs in Japan Vol. -, Pg. 1330, 1995.