ChemSpider 2D Image | NERIIFOLIN | C30H46O8

NERIIFOLIN

  • Molecular FormulaC30H46O8
  • Average mass534.681 Da
  • Monoisotopic mass534.319275 Da
  • ChemSpider ID390443
  • defined stereocentres - 13 of 13 defined stereocentres


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(3b,5b)-3-[(6-Deoxy-3-O-methyl-a-L-glucopyranosyl)oxy]-14-hydroxycard-20(22)-enolide
(3β,5β)-3-[(6-Deoxy-3-O-methyl-α-L-glucopyranosyl)oxy]-14-hydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β)-3-[(6-Desoxy-3-O-methyl-α-L-glucopyranosyl)oxy]-14-hydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β)-3-[(6-Désoxy-3-O-méthyl-α-L-glucopyranosyl)oxy]-14-hydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
(5β)-3β-((6-Deoxy-3-O-methyl-α-L-glucopyranosyl)oxy)-14-hydroxycard-20(22)-enolide
(5β)-3β-((6-Deoxy-3-O-methyl-α-L-glucopyranosyl)oxy)-14-hydroxycard-20(22)-enolide
207-372-5 [EINECS]
466-07-9 [RN]
Card-20(22)-enolide, 3-[(6-deoxy-3-O-methyl-α-L-glucopyranosyl)oxy]-14-hydroxy-, (3β,5β)- [ACD/Index Name]
NERIIFOLIN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5RD2ADS9WV [DBID]
C08876 [DBID]
UNII:5RD2ADS9WV [DBID]
UNII-5RD2ADS9WV [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A cardenolide glycoside that is digitoxigenin in which the hydroxy goup at position 3 has been converted to its (6-deoxy-3-<element>O</element>-methyl-<stereo>alpha</stereo>-<stereo>L</stereo>-glucopy ranoside derivative. Found in the seeds of <ital>Cerbera odollam</ital>and in <ital>Thevetia ahouia</ital> and <ital>Thevitia neriifolia</ital>. ChEBI CHEBI:7522
      A cardenolide glycoside that is digitoxigenin in which the hydroxy goup at position 3 has been converted to its (6-deoxy-3-O-methyl-alpha-L-glucopy; ranoside derivative. Found in the seeds of Cerbera odollamand in Thevetia ahouia and Thevitia neriifolia. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:7522

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 700.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.2±6.0 kJ/mol
Flash Point: 224.9±26.4 °C
Index of Refraction: 1.581
Molar Refractivity: 139.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.42
ACD/KOC (pH 5.5): 419.80
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.42
ACD/KOC (pH 7.4): 419.80
Polar Surface Area: 115 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 419.6±5.0 cm3

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