CAS No.11011-38-4,Ascomycin Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	11011-38-4
Name:	Ascomycin

Formula:	C₄₃H₆₉NO₁₂
Molecular Weight:	792.02
Synonyms:	(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-Ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone;Immunomycin;
EINECS:	658-052-0
Density:	1.19 g/cm³
Melting Point:	153-157℃
Boiling Point:	868.3 °C at 760 mmHg
Flash Point:	478.9 °C
Appearance:	White Powder
Hazard Symbols:	R20/21/22:;
Risk Codes:	Xn:Harmful; "> Xn:Harmful;
PSA:	178.36000
LogP:	4.41080

Synthetic route

: 11011-38-4
ascomycin

: 18162-48-6
tert-butyldimethylsilyl chloride

: C56H99NO12Si2

Conditions

Conditions	Yield
With 1H-imidazole In N,N-dimethyl-formamide at 20℃; for 108h;	81%

: 11011-38-4
ascomycin

: 108-24-7
acetic anhydride

: ascomycin 24,33-diacetate

Conditions

Conditions	Yield
With dmap In pyridine at 0℃; for 1.5h;

: 108-05-4
vinyl acetate

: 11011-38-4
ascomycin

: 33-acetyl ascomycin

Conditions

Conditions	Yield
In toluene at 30℃; for 80h;

Total:75 Page 1 of 2 1 2 Next>>

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Specification

The Ascomycin with CAS registry number of 11011-38-4 is also known as Immunomycin. The systematic name and product name are the same. It belongs to product categories of Immunosuppressant. In addition, the formula is C₄₃H₆₉NO₁₂ and the molecular weight is 792.02. What's more, this chemical should be stored in sealed containers in cool, dry place at -20 °C. This chemical is prepared by the fermentation of Streptomyces hygroscopicus. What's more, it can be used to treat autoimmune diseases and skin diseases, and can help prevent rejection after an organ transplant.

Physical properties about Ascomycin 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)Index of Refraction: 1.546; (13)Molar Refractivity: 209.73 cm³; (14)Molar Volume: 661.8 cm³; (15)Surface Tension: 51.3 dyne/cm; (16)Density: 1.19 g/cm³; (17)Flash Point: 478.9 °C; (18)Enthalpy of Vaporization: 143.39 kJ/mol; (19)Boiling Point: 868.3 °C at 760 mmHg; (20)Vapour Pressure: 3.45E-35 mmHg at 25 °C.

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. Isomeric SMILES: CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@H]4CC[C@@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)\C
3. 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
4. InChIKey: ZDQSOHOQTUFQEM-BFFCMSJVSA-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, Series A. Vol. 15, Pg. 231, 1962.