ChemSpider 2D Image | Taccalonolide A | C36H46O14

Taccalonolide A

  • Molecular FormulaC36H46O14
  • Average mass702.742 Da
  • Monoisotopic mass702.288757 Da
  • ChemSpider ID390298

  • defined stereocentres - 18 of 18 defined stereocentres

More details:

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

(1S,5S,5aS,5bR,6R,6aS,6bS,7R,8aS,9aS,10aS,11R,11aR,11bS,12S,13R,13aR,13bS)-5,7-Dihydroxy-1,5,5a,11a,13a-pentamethyl-4,8-dioxo-4,5,5a,5b,6,6a,6b,7,8,8a,9,9a,10a,11,11a,11b,12,13,13a,13b-icosahydro-1H-o xireno[6',7']naphtho[1',2':7,8]fluoreno[2,1-b]furan-6,11,12,13-tetrayl tetraacetate [ACD/IUPAC Name]
(1S,5S,5aS,5bR,6R,6aS,6bS,7R,8aS,9aS,10aS,11R,11aR,11bS,12S,13R,13aR,13bS)-5,7-Dihydroxy-1,5,5a,11a,13a-pentamethyl-4,8-dioxo-4,5,5a,5b,6,6a,6b,7,8,8a,9,9a,10a,11,11a,11b,12,13,13a,13b-icosahydro-1H-o xireno[6',7']naphtho[1',2':7,8]fluoreno[2,1-b]furan-6,11,12,13-tetrayl-tetraacetat [German] [ACD/IUPAC Name]
108885-68-3 [RN]
1H-Oxireno[6',7']naphtho[1',2':7,8]fluoreno[2,1-b]furan-4,8-dione, 6,11,12,13-tetrakis(acetyloxy)-5,5a,5b,6,6a,6b,7,8a,9,9a,10a,11,11a,11b,12,13,13a,13b-octadecahydro-5,7-dihydroxy-1,5,5a,11a,13a-pent amethyl-, (1S,5S,5aS,5bR,6R,6aS,6bS,7R,8aS,9aS,10aS,11R,11aR,11bS,12S,13R,13aR,13bS)- [ACD/Index Name]
Taccalonolide A
Tetraacétate de (1S,5S,5aS,5bR,6R,6aS,6bS,7R,8aS,9aS,10aS,11R,11aR,11bS,12S,13R,13aR,13bS)-5,7-dihydroxy-1,5,5a,11a,13a-pentaméthyl-4,8-dioxo-4,5,5a,5b,6,6a,6b,7,8,8a,9,9a,10a,11,11a,11b,12,13,13a,13b -icosahydro-1H-oxiréno[6',7']naphto[1',2':7,8]fluoréno[2,1-b]furane-6,11,12,13-tétrayle [French] [ACD/IUPAC Name]
(2R,3R,5S)-2-(1-hydroxy-1-methyl-ethyl)-5-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]tetrahydropyran-3-ol
AC1L9BGV
CHEMBL1821838
MFCD30725004

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

C08635 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 776.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±6.1 mmHg at 25°C
    Enthalpy of Vaporization: 128.9±6.0 kJ/mol
    Flash Point: 237.8±26.4 °C
    Index of Refraction: 1.590
    Molar Refractivity: 168.1±0.4 cm3
    #H bond acceptors: 14
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.44
    ACD/KOC (pH 5.5): 420.02
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.44
    ACD/KOC (pH 7.4): 419.99
    Polar Surface Area: 202 Å2
    Polarizability: 66.6±0.5 10-24cm3
    Surface Tension: 61.2±5.0 dyne/cm
    Molar Volume: 498.1±5.0 cm3

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