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Substance Name: N-Demethylerythromycin A
RN: 992-62-1
UNII: 5CUO27O3DC
InChIKey: TXOOBKBDBNRQCF-QNPWSHAKSA-N

Molecular Formula

  • C36-H65-N-O13

Molecular Weight

  • 719.9035
 
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Names and Synonyms

Name of Substance

  • N-Demethylerythromycin A

Synonyms

  • 3'-Demethylerythromyon
  • UNII-5CUO27O3DC

Systematic Name

  • Erythromyon, 3'-demethyl-

Registry Numbers

CAS Registry Number

  • 992-62-1

FDA UNII

  • 5CUO27O3DC

System Generated Number

  • 0000992621

Structure Descriptors

InChI

1S/C36H65NO13/c1-13-24-36(10,44)29(40)19(4)26(38)17(2)15-34(8,43)31(50-33-27(39)23(37-11)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-35(9,45-12)30(41)22(7)47-25/h17-25,27-31,33,37,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1

InChIKey

TXOOBKBDBNRQCF-QNPWSHAKSA-N

Smiles

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](NC)[C@H]3O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.21 (none)   EXP
Water Solubility 3.410 mg/L 25 EST
Vapor Pressure 2.52E-27 mm Hg 25 EST
Henry's Law Constant 2.47E-29 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.99E-10 cm3/molecule-sec 25 EST

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