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Substance Name: Propanamide, 2-amino-N-(3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl)-, (3R-(3-alpha,4-alpha(S*),4a-beta,5-beta,6-alpha))-, sulfate (2:1) (salt)
RN: 18802-17-0
InChIKey: FOBDHAMVQNURED-LWTNDNBJSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C26-H38-N4-O12.H2-O4-S

Molecular Weight

  • 698.696
 
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Names and Synonyms

  • Propanamide, 2-amino-N-(3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl)-, (3R-(3-alpha,4-alpha(S*),4a-beta,5-beta,6-alpha))-, sulfate (2:1) (salt)

Registry Numbers

CAS Registry Number

  • 18802-17-0

System Generated Number

  • 0018802170

Molecular Formulas

Molecular Formula

  • C26-H38-N4-O12.H2-O4-S

Molecular Formula Fragments

  • C26-H38-N4-O12
  • COMPONENT
  • H2-O4-S

Structure Descriptors

InChI

1S/2C13H20N2O6.H2O4S/c2*1-4(14)12(19)15-10-5(2)21-13(20)8-6(16)3-7(17)11(18)9(8)10;1-5(2,3)4/h2*4-5,7,9-11,16-18H,3,14H2,1-2H3,(H,15,19);(H2,1,2,3,4)/t2*4-,5+,7+,9+,10-,11-;/m00./s1

InChIKey

FOBDHAMVQNURED-LWTNDNBJSA-N

Smiles

S(=O)(=O)(O)O.C([C@@H](N)C)(=O)N[C@H]1[C@H](OC(C2=C(C[C@H]([C@@H]([C@@H]12)O)O)O)=O)C.C([C@@H](N)C)(=O)N[C@H]1[C@@H](C)OC(=O)C=2[C@H]1[C@@H](O)[C@H](O)CC2O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 100mg/kg (100mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 101, Pg. 132, 1981.