ChemSpider 2D Image | 5-({4-[(17-Hydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)pentanoic acid | C30H43NO8

5-({4-[(17-Hydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)pentanoic acid

  • Molecular FormulaC30H43NO8
  • Average mass545.664 Da
  • Monoisotopic mass545.298889 Da
  • ChemSpider ID17467818

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

5-({4-[(17-Hydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)pentanoic acid [ACD/IUPAC Name]
5-({4-[(17-Hydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoyl}amino)pentansäure [German] [ACD/IUPAC Name]
Acide 5-({4-[(17-hydroxy-3,20-dioxoprégn-4-én-21-yl)oxy]-4-oxobutanoyl}amino)pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[[4-[(17-hydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-1,4-dioxobutyl]amino]- [ACD/Index Name]
1040384-74-4 [RN]
5-(4-(2-((8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy)-4-oxobutanamido)pentanoic acid
5-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]pentanoic acid

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 783.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±6.2 mmHg at 25°C
    Enthalpy of Vaporization: 130.0±6.0 kJ/mol
    Flash Point: 427.8±32.9 °C
    Index of Refraction: 1.568
    Molar Refractivity: 141.5±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 14.26
    ACD/KOC (pH 5.5): 130.98
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.07
    Polar Surface Area: 147 Å2
    Polarizability: 56.1±0.5 10-24cm3
    Surface Tension: 57.2±5.0 dyne/cm
    Molar Volume: 432.3±5.0 cm3

    Click to predict properties on the Chemicalize site


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