CAS No.104987-12-4,Ascomycin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	104987-12-4
Name:	Ascomycin
Article Data:	6

Formula:	C₄₃H₆₉NO₁₂
Molecular Weight:	792.02
Synonyms:	15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone,8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[2-(4-hydroxy-3-methoxycyclohexyl)-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-,[3S-[3R[E(1S,3S,4S)],4S,5R,8S,9E,12R,14R,15S,16R,18S,19S,26aR]]-;Immunomycin;Changchuanmycin;FK 520;FR 520;FR 900520;(3S,4R,5S,8R,12S,14S,15R,16S,18R,19R,26aS)-8-Ethyl-5,19-dihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17 ,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone;L 683590;
EINECS:	200-835-2
Density:	1.19 g/cm³
Melting Point:	153-157 °C
Boiling Point:	868.3 °C at 760 mmHg
Flash Point:	478.9 °C
Solubility:	Soluble in methanol, ethanol, aceton, ethyl acetate, chloroform; Slightly soluble in n-hexane and petroleum ether; Insoluble in water
Appearance:	White solid
Hazard Symbols:	Xn
Risk Codes:	20/21/22
Safety:	36/37
PSA:	178.36000
LogP:	4.41080

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Specification

The Immunomycin, with the CAS registry number 104987-12-4, is also known as Ascomycin. It belongs to the product categories of Intermediates & Fine Chemicals; Pharmaceuticals; Macrolactams; Antibiotics; Antibiotics A to; Antibiotics A-F Antibiotics; Antibiotics by Application; AntifungalAntibiotics; Antineoplastic and Immunosuppressive AntibioticsAntibiotics; Chemical Structure Class; Inhibits an EnzymeAntibiotics; Mechanism of Action; Spectrum of Activity. This chemical's molecular formula is C₄₃H₆₉NO₁₂ and molecular weight is 792.01. What's more, its systematic name is (3S,4R,5S,8R,12S,14S,15R,16S,18R,19R,26aS)-8-Ethyl-5,19-dihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17 ,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone. Its classification codes are: Anti-Bacterial Agents; Anti-Infective Agents; Drug / Therapeutic Agent; Immunologic Factors; Immunosuppressive agents; Natural Product.

Physical properties of Immunomycin are: (1)ACD/LogP: 3.81; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.81; (4)ACD/LogD (pH 7.4): 3.81; (5)ACD/BCF (pH 5.5): 460.15; (6)ACD/BCF (pH 7.4): 458.91; (7)ACD/KOC (pH 5.5): 2803.52; (8)ACD/KOC (pH 7.4): 2795.96; (9)#H bond acceptors: 13; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 145.36 Å²; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 209.73 cm³; (15)Molar Volume: 661.8 cm³; (16)Polarizability: 83.14×10^-24cm³; (17)Surface Tension: 51.3 dyne/cm; (18)Density: 1.19 g/cm³; (19)Flash Point: 478.9 °C; (20)Enthalpy of Vaporization: 143.39 kJ/mol; (21)Boiling Point: 868.3 °C at 760 mmHg; (22)Vapour Pressure: 3.45E-35 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is stable in organic solvents but will change to its isomer in the system which contains water and its storage temperature is -20 °C. It is harmful by inhalation, in contact with skin and if swallowed. When using it, you need wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C
(2)InChI: InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1
(3)InChIKey: ZDQSOHOQTUFQEM-NURRSENYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD	intraperitoneal	> 100mg/kg (100mg/kg)		Journal of Antibiotics. Vol. 41, Pg. 1592, 1988.