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52794-97-5

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Basic Information
CAS No.: 52794-97-5
Name: Carubicin
Article Data: 2
Molecular Structure:
Molecular Structure of 52794-97-5 (Carubicin)
Formula: C26H28ClNO10
Molecular Weight: 549.96
Synonyms: Carminomycin hydrochloride;Caminomycin hydrochloride;
Density: 1.63g/cm3
Boiling Point: 750.6°Cat760mmHg
Flash Point: 407.7°C
Safety: Poison by ingestion and intravenous routes. Mutation data reported. When heated to decomposition it emits toxic fumes of HCl. See also KARMINOMYCIN.
PSA: 196.84000
LogP: 2.22820
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Chemistry

IUPAC Name: (7S,9S)-9-acetyl-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione hydrochloride 
Molecular Formula C26H28ClNO10
Molecular Weight 549.95422g/mol
H-Bond Donor: 7
H-Bond Acceptor: 11
Rotatable Bond Count: 3
Tautomer Count: 372
Exact Mass: 549.140174
MonoIsotopic Mass: 549.140174
Topological Polar Surface Area: 197
Heavy Atom Count: 38
Formal Charge: 0
Complexity: 944
Canonical SMILES: CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)O)(C(=O)
C)O)N)O.Cl
Isomeric SMILES: CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)
O)(C(=O)C)O)N)O.Cl
InChI: InChI=1S/C26H27NO10.ClH/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33;/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3;1H/t9?,13?,15-,16?,21?,26-;/m0./s1
InChIKey: WYVYEIZFAUXWKW-TTYSTUCBSA-N
Structure of Karminomycin hydrochloride (CAS NO.52794-97-5):

Toxicity Data With Reference

1.    

mmo-sat 400 ng/plate

     ENMUDM    Environmental Mutagenesis. 8 (1986),797.
2.    

orl-rat LD50:23,000 µg/kg

     ANTBAL    Antibiotiki. 23 (1978),128.
3.    

ivn-rat LD50:860 µg/kg

     ANTBAL    Antibiotiki. 23 (1978),128.
4.    

orl-mus LD50:7300 µg/kg

     ANTBAL    Antibiotiki. 23 (1978),128.
5.    

ivn-mus LD50:3400 mg/kg

     ANTBAL    Antibiotiki. 27 (1982),57.
6.    

orl-dog LD50:3000 µg/kg

     ANTBAL    Antibiotiki. 23 (1978),128.
7.    

ivn-dog LD50:1000 µg/kg

     ANTBAL    Antibiotiki. 23 (1978),128.
8.    

orl-rbt LD50:12,000 µg/kg

     ANTBAL    Antibiotiki. 23 (1978),128.
9.    

ivn-rbt LD50:1500 µg/kg

     ANTBAL    Antibiotiki. 23 (1978),128.
10.    

orl-gpg LD50:3000 µg/kg

     ANTBAL    Antibiotiki. 23 (1978),128.
11.    

ivn-gpg LD50:1400 µg/kg

     ANTBAL    Antibiotiki. 23 (1978),128.

Safety Profile

Poison by ingestion and intravenous routes. Mutation data reported. When heated to decomposition it emits toxic fumes of HCl. See also KARMINOMYCIN.

Specification

  Karminomycin hydrochloride , its cas register number is 52794-97-5. It also can be called 1S,3S)-3-Acetyl-1,2,3,4,6,11-hexahydro-3,5,10,12-tetrahydroxy-6,11-dioxo-1-naphthacenyl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside hydrochloride ; 5,12-Naphthacenedione, 8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-1,6,8,11-tetrahydroxy-, hydrochloride, (8S-cis)- ; Carminomycin hydrochloride ; Carubicin HCl and Carubicin hydrochloride . When Karminomycin hydrochloride (CAS NO.52794-97-5) is heated to decomposition, it emits toxic fumes of HCl.