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Substance Name: Smilagenin [INN]
RN: 126-18-1
UNII: GQE3Q7YMVZ
InChIKey: GMBQZIIUCVWOCD-UQHLGXRBSA-N

Molecular Formula

  • C27-H44-O3

Molecular Weight

  • 416.642
 
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Names and Synonyms

Results Name

  • Smilagenin [INN]

Name of Substance

  • Smilagenin
  • Smilagenin [INN]

Synonyms

  • (25R)-Spirostan-3beta-ol
  • AI3-44895
  • Cogane
  • EINECS 204-775-8
  • Esmilagenin
  • Isosarsapogenin
  • Isosarsasapogenin
  • NSC 93747
  • PYM 50028
  • PYM50028
  • Smilagenin
  • UNII-GQE3Q7YMVZ

Systematic Names

  • (25R)-5beta-Spirostan-3beta-ol
  • 5beta-Spirostan-3beta-ol, (25R)- (8CI)
  • Spirostan-3-ol, (3beta,5beta,25R)- (9CI)

Registry Numbers

CAS Registry Number

  • 126-18-1

FDA UNII

  • GQE3Q7YMVZ

System Generated Number

  • 0000126181

Structure Descriptors

InChI

1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

InChIKey

GMBQZIIUCVWOCD-UQHLGXRBSA-N

Smiles

O1[C@@]2(OC[C@@H](CC2)C)[C@H]([C@H]2[C@@H]1C[C@H]1[C@@H]3CC[C@H]4[C@@](CC[C@@H](C4)O)(C)[C@H]3CC[C@@]21C)C

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 185 deg C   EXP
log P (octanol-water) 6.430 (none)   EST
Atmospheric OH Rate Constant 7.00E-11 cm3/molecule-sec 25 EST

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