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| CAS No.: | 66789-14-8 |
|---|---|
| Name: | methyl 2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-({2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate |
| Molecular Structure: | |
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| Formula: | C42H51 N O15 |
| Molecular Weight: | 809.865 |
| Synonyms: | 1-Naphthacenecarboxylicacid,2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R-trans)-5,6-dihydro-6-methyl-5-oxo-2H-pyran-2-yl]-a-L-lyxo-hexopyranosyl]-3-(dimethylamino)-a-L-lyxo-hexopyranosyl]oxy]-,methyl ester, [1R-(1a,2b,4b)]-;Aclacinomycin Y;Antibiotic 77-3082Y;AntibioticMA 144Y; |
| Density: | 1.43g/cm3 |
| Boiling Point: | 908°Cat760mmHg |
| Flash Point: | 502.9°C |
| Safety: | Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. |
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Chemistry
Molecule structure of Aclacinomycin Y (CAS NO.66789-14-8):
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IUPAC Name: Methyl 4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Molecular Weight: 809.85204 g/mol
Molecular Formula: C42H51NO15
Density: 1.43 g/cm3
Boiling Point: 908 °C at 760 mmHg
Flash Point: 502.9 °C
Index of Refraction: 1.638
Molar Refractivity: 202.46 cm3
Molar Volume: 563.1 cm3
Polarizability: 80.26×10-24 cm3
Surface Tension: 71.6 dyne/cm
Enthalpy of Vaporization: 138.3 kJ/mol
XLogP3-AA: 3.8
H-Bond Donor: 4
H-Bond Acceptor: 16
Rotatable Bond Count: 10
Tautomer Count: 152
Exact Mass: 809.32587
MonoIsotopic Mass: 809.32587
Topological Polar Surface Area: 217
Heavy Atom Count: 58
Complexity: 1570
Canonical SMILES: CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C=CC(=O)C(O7)C)O)N(C)C)O
InChI: InChI=1S/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3
InChIKey of Aclacinomycin Y (CAS NO.66789-14-8): ADCDIHNCUQOKFP-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | dni-mus:leu 190 nmol/L | JANTAJ Journal of Antibiotics. 34 (1981),1596. | ||
| 2. | oms-mus:leu 12 nmol/L | JANTAJ Journal of Antibiotics. 34 (1981),1596. | ||
| 3. | ipr-mus LD50:40 mg/kg | JANTAJ Journal of Antibiotics. 33 (1980),80-64. |
Safety Profile
Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
Specification
Aclacinomycin Y (CAS NO.66789-14-8) is also named as Aclacinomycin Y1 ; MA 144 Y ; 1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-6,11-dioxo-2-ethyl-4-((4-O-(2,6-dideoxy-4-O-((2R-trans)-5,6-dihydro-6-methyl-5-oxo-2H-pyran-2-yl)alpha-L-lyxo-hexopyranosyl)-3-dimethylamino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-2,5,7-trihydroxy-, methyl ester, (1R-(1-alpha,2-beta,4-beta))- .