ChemSpider 2D Image | Isopropyl [(1R,3aR,5aS,5bR,6aS,9S,9aS,11aR,11bR)-9-(3-furyl)-5-hydroxy-3,3,5a,9a,11b-pentamethyl-7-oxotetradecahydro[2]benzofuro[5,4-f]oxireno[d]isochromen-1-yl]acetate | C29H40O8

Isopropyl [(1R,3aR,5aS,5bR,6aS,9S,9aS,11aR,11bR)-9-(3-furyl)-5-hydroxy-3,3,5a,9a,11b-pentamethyl-7-oxotetradecahydro[2]benzofuro[5,4-f]oxireno[d]isochromen-1-yl]acetate

  • Molecular FormulaC29H40O8
  • Average mass516.623 Da
  • Monoisotopic mass516.272339 Da
  • ChemSpider ID28945051

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

[(1R,3aR,5aS,5bR,6aS,9S,9aS,11aR,11bR)-9-(3-Furyl)-5-hydroxy-3,3,5a,9a,11b-pentaméthyl-7-oxotétradécahydro[2]benzofuro[5,4-f]oxiréno[d]isochromén-1-yl]acétate d'isopropyle [French] [ACD/IUPAC Name]
Furo[3',4':5,6]naphth[2,1-c]oxireno[d]pyran-1-acetic acid, 9-(3-furanyl)tetradecahydro-5-hydroxy-3,3,5a,9a,11b-pentamethyl-7-oxo-, 1-methylethyl ester, (1R,3aR,5aS,5bR,6aS,9S,9aS,11aR,11bR)- [ACD/Index Name]
Isopropyl [(1R,3aR,5aS,5bR,6aS,9S,9aS,11aR,11bR)-9-(3-furyl)-5-hydroxy-3,3,5a,9a,11b-pentamethyl-7-oxotetradecahydro[2]benzofuro[5,4-f]oxireno[d]isochromen-1-yl]acetate [ACD/IUPAC Name]
Isopropyl-[(1R,3aR,5aS,5bR,6aS,9S,9aS,11aR,11bR)-9-(3-furyl)-5-hydroxy-3,3,5a,9a,11b-pentamethyl-7-oxotetradecahydro[2]benzofuro[5,4-f]oxireno[d]isochromen-1-yl]acetat [German] [ACD/IUPAC Name]
1330583-60-2 [RN]
Isopropyl-epi-isoobacunoate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 616.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 326.4±31.5 °C
    Index of Refraction: 1.569
    Molar Refractivity: 133.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 109.26
    ACD/KOC (pH 5.5): 1001.71
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 109.26
    ACD/KOC (pH 7.4): 1001.71
    Polar Surface Area: 108 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 51.3±5.0 dyne/cm
    Molar Volume: 407.0±5.0 cm3

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