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Substance Name: Actinomycin D, 7-((hydroxyacetyl)amino)-, ester with N-((phenylmethoxy)carbonyl)-L-valine
RN: 72712-07-3
InChIKey: QSKWYPADJCGAGA-UHFFFAOYSA-N

Molecular Formula

  • C77-H104-N14-O21

Molecular Weight

  • 1561.75
 
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Names and Synonyms

Synonym

  • 7-((Hydroxyacetyl)amino)actinomycin D ester with N-((phenylmethoxy)carbonyl)-L-valine

Systematic Name

  • Actinomycin D, 7-((hydroxyacetyl)amino)-, ester with N-((phenylmethoxy)carbonyl)-L-valine

Registry Numbers

CAS Registry Number

  • 72712-07-3

System Generated Number

  • 0072712073

Structure Descriptors

InChI

1S/C77H104N14O21/c1-35(2)54-72(102)90-28-22-26-47(90)70(100)86(15)31-50(93)88(17)61(38(7)8)75(105)110-42(13)57(68(98)81-54)83-66(96)45-30-46(79-49(92)34-108-74(104)56(37(5)6)85-77(107)109-33-44-24-20-19-21-25-44)40(11)64-59(45)80-60-52(53(78)63(95)41(12)65(60)112-64)67(97)84-58-43(14)111-76(106)62(39(9)10)89(18)51(94)32-87(16)71(101)48-27-23-29-91(48)73(103)55(36(3)4)82-69(58)99/h19-21,24-25,30,35-39,42-43,47-48,54-58,61-62H,22-23,26-29,31-34,78H2,1-18H3,(H,79,92)(H,81,98)(H,82,99)(H,83,96)(H,84,97)(H,85,107)

InChIKey

QSKWYPADJCGAGA-UHFFFAOYSA-N

Smiles

c1(ccccc1)COC(N[C@@H](C(OCC(Nc1c(C)c2c(c(C(=O)N[C@@H]3C(=O)N[C@@H](C(C)C)C(=O)N4CCC[C@@H]4C(=O)N(C)CC(N([C@@H](C(C)C)C(=O)O[C@@H]3C)C)=O)c1)nc1c(o2)c(C)c(c(c1C(N[C@@H]1C(N[C@@H](C(N2[C@@H](C(N(CC(N([C@@H](C(O[C@@H]1C)=O)C(C)C)C)=O)C)=O)CCC2)=O)C(C)C)=O)=O)N)=O)=O)=O)C(C)C)=O