Name: Acetylspiramycin
SKU: 24916-51-6

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Basic Information

Molecular Structure:
CAS No.:	24916-51-6
Name:	Acetylspiramycin

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)	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.