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Substance Name: 9(S)-Erythromycylamine
RN: 26116-56-3
UNII: YX9KV1OMA4
InChIKey: XCLJRCAJSCMIND-JCTYMORFSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C37-H70-N2-O12

Molecular Weight

  • 734.962
 
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Names and Synonyms

Name of Substance

  • 9(S)-Erythromycylamine

Synonyms

  • (9S)-9-Amino-9-deoxoerythromycin
  • 9(S)-Erythromycylamine
  • 9-Amino-9-deoxo-erythromycin, stereoisomer
  • 9-Epierythromycylamine
  • BRN 4241492
  • EC 406-790-7
  • Epierythromycyl-A-amine
  • Erythromycylamine
  • UNII-YX9KV1OMA4

Systematic Names

  • (9S)-9-Amino-9-deoxyerythromycin
  • Erythromycin, 9-amino-9-deoxo-, (9S)- (9CI)
  • Erythromycin, 9-amino-9-deoxo-, stereoisomer

Registry Numbers

CAS Registry Number

  • 26116-56-3

FDA UNII

  • YX9KV1OMA4

System Generated Number

  • 0026116563

Structure Descriptors

InChI

1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

InChIKey

XCLJRCAJSCMIND-JCTYMORFSA-N

Smiles

O1[C@@H](O[C@@H]2[C@H]([C@H](O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)[C@H](C(O[C@@H]([C@@]([C@H](O)[C@@H](C)[C@H]([C@@H](C[C@]2(O)C)C)N)(C)O)CC)=O)C)C)[C@H](O)[C@@H](N(C)C)C[C@H]1C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 120mg/kg (120mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 13, Pg. 83, 1978.
mouse LD50 intravenous 57500ug/kg (57.5mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 13, Pg. 83, 1978.
mouse LD50 oral > 3gm/kg (3000mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 13, Pg. 83, 1978.

Physical Properties

Physical Property Value Units Temp (deg C) Source
pKa Dissociation Constant 8.96 (none) 25 EXP
log P (octanol-water) 3 (none)   EXP
Water Solubility 0.572 mg/L 25 EST
Vapor Pressure 3.54E-27 mm Hg 25 EST
Henry's Law Constant 1.46E-29 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.74E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.