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Molecule structure of Aclacinomycin Y (CAS NO.66789-14-8):
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
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. |
Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
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))- .
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