ChemSpider 2D Image | Toosendanin | C30H38O11

Toosendanin

  • Molecular FormulaC30H38O11
  • Average mass574.616 Da
  • Monoisotopic mass574.241394 Da
  • ChemSpider ID24534091

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-6-(3-Furyl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-4,21-diyl-diacetat [German] [ACD/IUPAC Name]
(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-6-(3-Furyl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosane-4,21-diyl diacetate [ACD/IUPAC Name]
3H-4,11b-propano-1H-oxireno[1',5']cyclopenta[1',2':5,6]naphtho[1,2-c]pyran-11(9H)-one, 10,14-bis(acetyloxy)-9-(3-furanyl)decahydro-3,6,12-trihydroxy-4,6a,9a-trimethyl-, (3R,4R,4aR,6R,6aS,6bS,7aR,9R,9aR,10R,11aR,11bS,12S,14R)-
3H-4,11b-Propano-1H-oxireno[1',5']cyclopenta[1',2':5,6]naphtho[1,2-c]pyran-11(9H)-one, 10,14-bis(acetyloxy)-9-(3-furanyl)decahydro-3,6,12-trihydroxy-4,6a,9a-trimethyl-, (3R,4R,4aR,6R,6aS,6bS,7aR,9S,9a R,10R,11aR,11bS,12S,14R)- [ACD/Index Name]
58812-37-6 [RN]
Diacétate de (1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-6-(3-furyl)-12,16,19-trihydroxy-5,11,15-triméthyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]hénicosane-4,21-diyl e [French] [ACD/IUPAC Name]
Toosendanin
(1S,2aR,3aS,3bS,4R,5aR,6R,7R,9S,9aS,9bR,11R,11aR,14R)-1-(furan-3-yl)-4,9,14-trihydroxy-3b,6,11a-trimethyl-10-oxotetradecahydro-1H-6,9a-(methanooxymethano)naphtho[1',2':6,7]indeno[1,7a-b]oxirene-7,11-diyl diacetate
[58812-37-6] [RN]
MFCD00210564 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 714.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.6±3.0 kJ/mol
    Flash Point: 385.6±32.9 °C
    Index of Refraction: 1.619
    Molar Refractivity: 139.1±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: -0.38
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.50
    ACD/LogD (pH 7.4): 0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.50
    Polar Surface Area: 165 Å2
    Polarizability: 55.2±0.5 10-24cm3
    Surface Tension: 67.0±5.0 dyne/cm
    Molar Volume: 396.7±5.0 cm3

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