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| CAS No.: | 24916-51-6 |
|---|---|
| Name: | Acetylspiramycin |
| Molecular Structure: | |
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| Formula: | C45H76N2O15 |
| Molecular Weight: | 885.103 |
| Synonyms: | LeucomycinV, 9-O-[5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]-, 3-acetate,[9(2R,5S,6R)]-;Spiramycin B (7CI,8CI);Spiramycin II (6CI);Foromacidin B;Foromacidine B;Spiramycin 2; |
| EINECS: | 1312995-182-4 |
| Density: | 1.21 g/cm3 |
| Melting Point: | 130-133 °C |
| Boiling Point: | 916.7 °C at 760 mmHg |
| Flash Point: | 508.2 °C |
| Solubility: | Soluble in most organic solvents |
| Appearance: | Crystalline solid |
| PSA: | 201.45000 |
| LogP: | 2.89590 |
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Specification
The Leucomycin V,9-O-[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]-, 3-acetate, with the CAS registry number 24916-51-6, is also known as Spiramycin II and Acetylspiramycin. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C45H76N2O15 and molecular weight is 885.09. What's more, both its IUPAC name and systematic name are the same which is called (4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-Dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-10-{[( 2S,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-4-yl acetate. This chemical's classification codes are Drug / Therapeutic Agent and Natural Product. In addition, it is crystalline solid and can be used as antibiotic substance classified in the erythromycin-carbomycin group.
Physical properties about Leucomycin V,9-O-[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]-, 3-acetate are: (1) ACD/LogP: 3.60; (2) # of Rule of 5 Violations: 2; (3) ACD/LogD (pH 5.5): -0.39; (4) ACD/LogD (pH 7.4): 2.11; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 10.36; (7)ACD/KOC (pH 5.5): 1; (8) ACD/KOC (pH 7.4): 70.07; (9) #H bond acceptors: 17; (10) #H bond donors: 3; (11) #Freely Rotating Bonds: 16; (12) Polar Surface Area: 168.45 Å2; (13) Index of Refraction: 1.543; (14) Molar Refractivity: 230.29 cm3; (15) Molar Volume: 730.1 cm3; (16) Polarizability: 91.29×10-24cm3; (17) Surface Tension: 51.4 dyne/cm; (18) Density: 1.21 g/cm3; (19) Flash Point: 508.2 °C ; (20) Enthalpy of Vaporization: 151.3 kJ/mol ; (21) Boiling Point: 916.7 °C at 760 mmHg; (22) Vapour Pressure: 0 mmHg at 25°C; (23) Melting Point: 130-133 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=CC[C@H]4C[C@@H](C)[C@@H](O[C@H]1O[C@H](C)[C@@H](N(C)C)CC1)/C=C/C=C/C[C@H](OC(=O)C[C@@H](OC(=O)C)[C@H](OC)[C@H]4O[C@@H]3O[C@@H]([C@@H](O[C@@H]2O[C@H]([C@H](O)[C@](O)(C2)C)C)[C@H](N(C)C)[C@H]3O)C)C
(2) InChI: InChI=1/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1
(3) InChIKey: ZPCCSZFPOXBNDL-TXJOLGFOBF
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 230mg/kg (230mg/kg) | Antibiotics and Chemotherapy Vol. 11, Pg. 652, 1961. | |
| mouse | LD50 | intravenous | 110mg/kg (110mg/kg) | Antibiotics and Chemotherapy Vol. 11, Pg. 652, 1961. | |
| mouse | LD50 | oral | > 4gm/kg (4000mg/kg) | Drugs in Japan Vol. 6, Pg. 17, 1982. | |
| mouse | LD50 | subcutaneous | 1520mg/kg (1520mg/kg) | "Index of Antibiotics from Actinomycetes," Umezawa, H. et al., eds., Tokyo, Univ. of Tokyo Press, 1967Vol. -, Pg. 605, 1967. | |
| rabbit | LD50 | intraperitoneal | 1300mg/kg (1300mg/kg) | Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 18, Pg. 275, 1983. | |
| rabbit | LD50 | intravenous | 198mg/kg (198mg/kg) | Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 18, Pg. 275, 1983. | |
| rabbit | LD50 | oral | 4gm/kg (4000mg/kg) | Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 18, Pg. 275, 1983. | |
| rat | LD50 | oral | > 13gm/kg (13000mg/kg) | Drugs in Japan Vol. 6, Pg. 17, 1982. | |
| rat | LD50 | subcutaneous | 2gm/kg (2000mg/kg) | Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 18, Pg. 275, 1983. |