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Substance Name: Marinobufagin 3-pimeloylarginine ester
RN: 72103-58-3
InChIKey: PSKPPRGFQJBANU-BHIXHPJESA-N

Molecular Formula

  • C37-H54-N4-O9

Molecular Weight

  • 698.853
 
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Names and Synonyms

Results Name

  • Marinobufagin 3-pimeloylarginine ester

Synonym

  • Marinobufagin 3-pimeloylarginine ester

Systematic Name

  • Bufa-20,22-dienolide, 3-((7-(((1S)-4-((aminoiminomethyl)amino)-1-carboxybutyl)amino)-1,7-dioxoheptyl)oxy)-14,15-epoxy-5-hydroxy-, (3beta,5beta,15beta)-

Registry Numbers

CAS Registry Number

  • 72103-58-3

System Generated Number

  • 0072103583

Structure Descriptors

InChI

1S/C37H54N4O9/c1-34-15-12-23(49-31(44)9-5-3-4-8-29(42)41-27(32(45)46)7-6-18-40-33(38)39)20-36(34,47)17-14-25-24(34)13-16-35(2)26(19-28-37(25,35)50-28)22-10-11-30(43)48-21-22/h10-11,21,23-28,47H,3-9,12-20H2,1-2H3,(H,41,42)(H,45,46)(H4,38,39,40)/t23-,24-,25+,26+,27-,28+,34+,35+,36-,37+/m0/s1

InChIKey

PSKPPRGFQJBANU-BHIXHPJESA-N

Smiles

C1[C@H](OC(CCCCCC(N[C@@H](CCCNC(N)=N)C(=O)O)=O)=O)C[C@@]2(O)CC[C@H]3[C@@]45O[C@@H]5C[C@@H]([C@@]4(C)CC[C@H]3[C@@]2(C)C1)c1ccc(=O)oc1