ChemSpider 2D Image | Phytolaccagenin | C31H48O7

Phytolaccagenin

  • Molecular FormulaC31H48O7
  • Average mass532.709 Da
  • Monoisotopic mass532.340027 Da
  • ChemSpider ID10217463

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2β,3β)-2,3,23-Trihydroxy-30-methoxy-30-oxoolean-12-en-28-oic acid [ACD/IUPAC Name]
(2β,3β)-2,3,23-Trihydroxy-30-methoxy-30-oxoolean-12-en-28-säure [German] [ACD/IUPAC Name]
1802-12-6 [RN]
Acide (2β,3β)-2,3,23-trihydroxy-30-méthoxy-30-oxooléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-ene-28,30-dioic acid, 2,3,23-trihydroxy-, 30-methyl ester, (2β,3β)- [ACD/Index Name]
Phytolaccagenin
PHYTOLACCAGENINE
(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
(2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid
[1802-12-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

18YX12Q68B [DBID]
UNII:18YX12Q68B [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 639.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.3 mmHg at 25°C
    Enthalpy of Vaporization: 108.2±6.0 kJ/mol
    Flash Point: 199.3±25.0 °C
    Index of Refraction: 1.582
    Molar Refractivity: 143.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 663.64
    ACD/KOC (pH 5.5): 1736.02
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 10.59
    ACD/KOC (pH 7.4): 27.70
    Polar Surface Area: 124 Å2
    Polarizability: 56.7±0.5 10-24cm3
    Surface Tension: 56.3±5.0 dyne/cm
    Molar Volume: 428.8±5.0 cm3

    Click to predict properties on the Chemicalize site


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