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Substance Name: N-Acetylbactobolin
RN: 72707-53-0
InChIKey: GKNYQXFMPHUKBV-PBVVPNAOSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H22-Cl2-N2-O7

Molecular Weight

  • 425.263
 
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Names and Synonyms

Results Name

  • N-Acetylbactobolin

Synonym

  • N-Acetylbactobolin

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 72707-53-0

System Generated Number

  • 0072707530

Structure Descriptors

InChI

1S/C16H22Cl2N2O7/c1-5(19-6(2)21)13(25)20-12-10-9(7(22)4-8(23)11(10)24)14(26)27-16(12,3)15(17)18/h5,8,10-12,15,22-24H,4H2,1-3H3,(H,19,21)(H,20,25)/t5?,8-,10+,11+,12-,16-/m0/s1

InChIKey

GKNYQXFMPHUKBV-PBVVPNAOSA-N

Smiles

C([C@@H](C)NC(=O)C)(=O)N[C@@H]1[C@@](OC(C=2[C@@H]1[C@@H]([C@H](CC2O)O)O)=O)(C)C(Cl)Cl

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.