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Substance Name: Actinomycin D, N-(((4-nitrophenyl)methoxy)carbonyl)-, dihydrate
RN: 149127-22-0
InChIKey: MIJZSICTUIOVEQ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C70-H91-N13-O20.2H2-O

Molecular Weight

  • 1434.5599
 
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Names and Synonyms

Synonyms

  • N-(((4-Nitrophenyl)methoxy)carbonyl)actinomycin D dihydrate
  • N-(4-Nitrobenzyloxycarbonyl)actinomycin D dihydrate

Systematic Name

  • Actinomycin D, N-(((4-nitrophenyl)methoxy)carbonyl)-, dihydrate

Registry Numbers

CAS Registry Number

  • 149127-22-0

System Generated Number

  • 0149127220

Molecular Formulas

Molecular Formula

  • C70-H91-N13-O20.2H2-O

Molecular Formula Fragments

  • C70-H91-N13-O20
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C70H91N13O20/c1-32(2)48-66(93)81-27-17-19-43(81)64(91)77(13)29-45(84)79(15)55(34(5)6)68(95)101-38(11)50(62(89)72-48)74-60(87)42-26-21-36(9)58-52(42)71-54-47(53(57(86)37(10)59(54)103-58)76-70(97)100-31-40-22-24-41(25-23-40)83(98)99)61(88)75-51-39(12)102-69(96)56(35(7)8)80(16)46(85)30-78(14)65(92)44-20-18-28-82(44)67(94)49(33(3)4)73-63(51)90/h21-26,32-35,38-39,43-44,48-51,55-56H,17-20,27-31H2,1-16H3,(H,72,89)(H,73,90)(H,74,87)(H,75,88)(H,76,97)

InChIKey

MIJZSICTUIOVEQ-UHFFFAOYSA-N

Smiles

Cc1ccc(c2c1oc-3c(c(=O)c(c(c3n2)C(=O)NC4C(OC(=O)C(N(C(=O)CN(C(=O)C5CCCN5C(=O)C(NC4=O)C(C)C)C)C)C(C)C)C)NC(=O)OCc6ccc(cc6)[N+](=O)[O-])C)C(=O)NC7C(OC(=O)C(N(C(=O)CN(C(=O)C8CCCN8C(=O)C(NC7=O)C(C)C)C)C)C(C)C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 100mg/kg (100mg/kg)   Journal of Medicinal Chemistry. Vol. 37, Pg. 3452, 1994.