ChemSpider 2D Image | cimilactone A | C33H50O9

cimilactone A

  • Molecular FormulaC33H50O9
  • Average mass590.745 Da
  • Monoisotopic mass590.345459 Da
  • ChemSpider ID9083321

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(2S,4aR,5aR,7R,7aR,7bR,8R,11aS,12aS,12bS,14aR)-1,1,7a,8,12a-Pentamethyl-10-oxo-2-(β-D-xylopyranosyloxy)octadecahydrocyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]pyran-7-yl acetate [ACD/IUPAC Name]
(2S,4aR,5aR,7R,7aR,7bR,8R,11aS,12aS,12bS,14aR)-1,1,7a,8,12a-Pentamethyl-10-oxo-2-(β-D-xylopyranosyloxy)octadecahydrocyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]pyran-7-yl-acetat [German] [ACD/IUPAC Name]
5H-Cyclopropa[1',8'a]naphth[2',1':4,5]indeno[2,1-b]pyran-10(2H)-one, 7-(acetyloxy)hexadecahydro-1,1,7a,8,12a-pentamethyl-2-(β-D-xylopyranosyloxy)-, (2S,4aR,5aR,7R,7aR,7bR,8R,11aS,12aS,12bS,14aR)- [ACD/Index Name]
Acétate de (2S,4aR,5aR,7R,7aR,7bR,8R,11aS,12aS,12bS,14aR)-1,1,7a,8,12a-pentaméthyl-10-oxo-2-(β-D-xylopyranosyloxy)octadécahydrocyclopropa[1',8a']naphto[2',1':4,5]indéno[2,1-b]pyran-7-yle [French] [ACD/IUPAC Name]
cimilactone A
[(1R,3R,4R,5R,6R,10S,12S,13S,16R,18S,21R)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate
468733-06-4 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 708.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.1 mmHg at 25°C
    Enthalpy of Vaporization: 118.4±6.0 kJ/mol
    Flash Point: 221.4±26.4 °C
    Index of Refraction: 1.585
    Molar Refractivity: 152.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 761.98
    ACD/KOC (pH 5.5): 4022.49
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 761.97
    ACD/KOC (pH 7.4): 4022.47
    Polar Surface Area: 132 Å2
    Polarizability: 60.3±0.5 10-24cm3
    Surface Tension: 57.0±5.0 dyne/cm
    Molar Volume: 454.0±5.0 cm3

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