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Substance Name: 1-Adamantylphosphonyldibenzo-17-crown-6 calcium complex
RN: 136370-89-3
InChIKey: AYQRLJVPSUVHGB-UHFFFAOYSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C56-H70-Ca-O14-P2.2Cl-O4

Molecular Weight

  • 1298.11
 
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Names and Synonyms

Results Name

  • 1-Adamantylphosphonyldibenzo-17-crown-6 calcium complex

Synonym

  • 1-Adamantylphosphonyldibenzo-17-crown-6 calcium complex

Systematic Names

  • Calcium(2+), bis(6,7,9,10,12,13-hexahydro-20-tricyclo(3.3.1.1(3,7))dec-1-yldibenzo(d,p)(1,3,6,9,12,15,2)hexaoxaphosphacycloheptadecin 20-oxide-O5,O8,O11,O14)-, diperchlorate
  • Calcium(2+), bis(6,7,9,10,12,13-hexahydro-20-tricyclo(3.3.1.1(sup 3,7))dec-1-yldibenzo(d,p)(1,3,6,9,12,15,20)hexaoxaphosphacycloheptadecin 20-oxide-O(sup 5),O(sup 8),),O(sup 11), O(sup 14))-, diperchlorate

Registry Numbers

CAS Registry Number

  • 136370-89-3

System Generated Number

  • 0136370893

Molecular Formulas

Molecular Formula

  • C56-H70-Ca-O14-P2.2Cl-O4

Molecular Formula Fragments

  • C56-H70-Ca-O14-P2
  • Cl-O4
  • COMPONENT

Structure Descriptors

InChI

1S/2C28H36NO7P.Ca.2ClHO4/c2*30-37(29-28-18-21-15-22(19-28)17-23(16-21)20-28)35-26-7-3-1-5-24(26)33-13-11-31-9-10-32-12-14-34-25-6-2-4-8-27(25)36-37;;2*2-1(3,4)5/h2*1-8,21-23H,9-20H2,(H,29,30);;2*(H,2,3,4,5)/q;;+2;;/p-2

InChIKey

AYQRLJVPSUVHGB-UHFFFAOYSA-L

Smiles

[Ca+2].O=Cl(=O)(=O)[O-].O=Cl(=O)([O-])=O.c1cc2OCCOCCOCCOc3ccccc3OP(Oc2cc1)(NC12CC3CC(C1)CC(C2)C3)=O.c1cc2c(cc1)OP(Oc1ccccc1OCCOCCOCCO2)(NC12CC3CC(C1)CC(C2)C3)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 500mg/kg (500mg/kg)   Fiziologicheski Aktivnye Veshchestva. Physiologically Active Substances. Vol. 22, Pg. 36, 1990.