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Substance Name: Actinomycin D, 2(sup A)-D-alloisoleucine-5(sup A)-(N-methylisoleucine)-5(sup B)-(N-methylisoleucine)-
RN: 1402-42-2
InChIKey: ICMBEGIECJGHSL-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C66-H94-N12-O16

Molecular Weight

  • 1311.54
 
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Names and Synonyms

Synonym

  • Actinomycin E2

Systematic Name

  • Actinomycin D, 2(sup A)-D-alloisoleucine-5(sup A)-(N-methylisoleucine)-5(sup B)-(N-methylisoleucine)-

Registry Numbers

CAS Registry Number

  • 1402-42-2

System Generated Number

  • 0001402422

Structure Descriptors

InChI

1S/C66H94N12O16/c1-17-31(5)46-63(88)77-27-21-23-40(77)61(86)73(13)29-42(79)75(15)52(33(7)19-3)65(90)92-37(11)48(59(84)69-46)71-57(82)39-26-25-35(9)55-50(39)68-51-44(45(67)54(81)36(10)56(51)94-55)58(83)72-49-38(12)93-66(91)53(34(8)20-4)76(16)43(80)30-74(14)62(87)41-24-22-28-78(41)64(89)47(32(6)18-2)70-60(49)85/h25-26,31-34,37-38,40-41,46-49,52-53H,17-24,27-30,67H2,1-16H3,(H,69,84)(H,70,85)(H,71,82)(H,72,83)

InChIKey

ICMBEGIECJGHSL-UHFFFAOYSA-N

Smiles

c1(c2nc3c(oc2c(C)cc1)c(c(c(c3C(N[C@@H]1C(N[C@@H](C(N2[C@@H](C(N(CC(N([C@@H](C(O[C@@H]1C)=O)[C@@H](C)CC)C)=O)C)=O)CCC2)=O)[C@@H](C)CC)=O)=O)N)=O)C)C(=O)N[C@@H]1C(=O)N[C@@H](C(N2[C@@H](C(N(C)CC(N([C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C)C)=O)=O)CCC2)=O)[C@@H](CC)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1mg/kg (1mg/kg)   "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 4(2), Pg. 67, 1980.