ChemSpider 2D Image | .alpha.-Hederin | C41H66O12

α-Hederin

  • Molecular FormulaC41H66O12
  • Average mass750.956 Da
  • Monoisotopic mass750.455444 Da
  • ChemSpider ID66036

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

α-HEDERIN [Wiki]
(3β)-3-{[2-O-(6-Deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy}-23-hydroxyolean-12-en-28-oic acid [ACD/IUPAC Name]
(3β)-3-{[2-O-(6-Desoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy}-23-hydroxyolean-12-en-28-säure [German] [ACD/IUPAC Name]
248-166-5 [EINECS]
27013-91-8 [RN]
Acide (3β)-3-{[2-O-(6-désoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy}-23-hydroxyoléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-α-L-arabinopyranosyl]oxy]-23-hydroxy-, (3β)- [ACD/Index Name]
α-Hederin
(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-4,5-Dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-(((2S,3R,4S,5S)-4,5-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4H15F0GLV2 [DBID]
UNII:4H15F0GLV2 [DBID]
AIDS045361 [DBID]
AIDS-045361 [DBID]
BRN 0076156 [DBID]
C08954 [DBID]
NSC 106553 [DBID]
NSC106553 [DBID]
UNII-4H15F0GLV2 [DBID]
  • Miscellaneous

    • Chemical Class:

      A triterpenoid saponin that is hederagenin attached to a 2-<element>O</element>-(6-deoxy-<stereo>alpha</stereo>-<stereo>L</stereo>-mannopyranosyl)-<stereo>alpha</stereo>-<stereo>L</stereo>-arabinopyra nosyl residue at position 3 via a glycosidic linkage. It has been isolated from the stem bark of <ital>Kalopanax pictus</ital>. ChEBI CHEBI:69370
      A triterpenoid saponin that is hederagenin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyra; nosyl residue at position 3 via a glycosidic linkage. It has been isolated from the s tem bark of Kalopanax pictus. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69370
      A triterpenoid saponin that is hederagenin attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the ste m bark of Kalopanax pictus. ChEBI CHEBI:69370

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 849.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.4±6.0 kJ/mol
Flash Point: 250.7±27.8 °C
Index of Refraction: 1.601
Molar Refractivity: 194.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 8.37
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 6407.83
ACD/KOC (pH 5.5): 10098.00
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 100.85
ACD/KOC (pH 7.4): 158.92
Polar Surface Area: 196 Å2
Polarizability: 77.3±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 568.9±5.0 cm3

Click to predict properties on the Chemicalize site


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