ChemSpider 2D Image | (2E)-4-[(1S,2S,17S,19S)-12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methyl-2-buten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0~2,15~.0~2,19~.0~4,13~.0~6,11~]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-met hyl-2-butenoic acid | C33H36O8

(2E)-4-[(1S,2S,17S,19S)-12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methyl-2-buten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-met hyl-2-butenoic acid

  • Molecular FormulaC33H36O8
  • Average mass560.634 Da
  • Monoisotopic mass560.241028 Da
  • ChemSpider ID64849700

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2E)-4-[(1S,2S,17S,19S)-12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methyl-2-buten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-met hyl-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-[(1S,2S,17S,19S)-12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methyl-2-buten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-met hyl-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-4-[(1S,3aS,5S,14aS)-3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-buten-1-yl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, (2 E)- [ACD/Index Name]
Acide (2E)-4-[(1S,2S,17S,19S)-12-hydroxy-8,8,21,21-tétraméthyl-5-(3-méthyl-2-butén-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaén-19-yl] -2-méthyl-2-buténoïque [French] [ACD/IUPAC Name]
5262-69-1 [RN]
Isomorellic acid

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 777.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 118.7±3.0 kJ/mol
    Flash Point: 251.8±26.4 °C
    Index of Refraction: 1.644
    Molar Refractivity: 149.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: 8.08
    ACD/LogD (pH 5.5): 5.85
    ACD/BCF (pH 5.5): 10113.91
    ACD/KOC (pH 5.5): 14436.38
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 35.38
    ACD/KOC (pH 7.4): 50.49
    Polar Surface Area: 119 Å2
    Polarizability: 59.1±0.5 10-24cm3
    Surface Tension: 63.0±5.0 dyne/cm
    Molar Volume: 411.7±5.0 cm3

    Click to predict properties on the Chemicalize site


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