ChemSpider 2D Image | Hederacolchiside A1 | C47H76O16

Hederacolchiside A1

  • Molecular FormulaC47H76O16
  • Average mass897.097 Da
  • Monoisotopic mass896.513306 Da
  • ChemSpider ID9796824

  • defined stereocentres - 22 of 22 defined stereocentres

More details:

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

(3β)-3-{[6-Deoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy}olean-12-en-28-oic acid [ACD/IUPAC Name]
(3β)-3-{[6-Desoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy}olean-12-en-28-säure [German] [ACD/IUPAC Name]
106577-39-3 [RN]
Acide (3β)-3-{[6-désoxy-α-L-mannopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy}oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Hederacolchiside A1
Olean-12-en-28-oic acid, 3-[[O-6-deoxy-α-L-mannopyranosyl-(1->2)-O-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranosyl]oxy]-, (3β)- [ACD/Index Name]
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
[103956-33-8] [RN]
103956-33-8 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL444941/
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 967.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 159.7±6.0 kJ/mol
    Flash Point: 276.2±27.8 °C
    Index of Refraction: 1.610
    Molar Refractivity: 227.1±0.4 cm3
    #H bond acceptors: 16
    #H bond donors: 9
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 4
    ACD/LogP: 7.36
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 1222.09
    ACD/KOC (pH 5.5): 3091.02
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 19.25
    ACD/KOC (pH 7.4): 48.70
    Polar Surface Area: 255 Å2
    Polarizability: 90.0±0.5 10-24cm3
    Surface Tension: 68.3±5.0 dyne/cm
    Molar Volume: 654.9±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement