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| CAS No.: | 11011-38-4 |
|---|---|
| Name: | Ascomycin |
| Molecular Structure: | |
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| 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 |
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| Conditions | Yield |
|---|---|
| With 1H-imidazole In N,N-dimethyl-formamide at 20℃; for 108h; | 81% |
| Conditions | Yield |
|---|---|
| With dmap In pyridine at 0℃; for 1.5h; |
| Conditions | Yield |
|---|---|
| In toluene at 30℃; for 80h; |
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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. |