ChemSpider 2D Image | (5alpha,5'alpha)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman | C32H40BrN5O5

(5α,5'α)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman

  • Molecular FormulaC32H40BrN5O5
  • Average mass654.594 Da
  • Monoisotopic mass653.221252 Da
  • ChemSpider ID31043416

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(5α,5'α)-2-Brom-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5α,5'α)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5α,5'α)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
Ergotaman, 2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxo-, (5α,5'α)- [ACD/Index Name]
(5'α,8α)-2-Bromo-12'-hydroxy-5'-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman
(6Ar,9S)-5-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
(8s)-2-bromo ??-ergocryptine
(8s)-2-bromo-??-ergocryptine
(8s)-2-bromo-α-ergocryptine
22260-51-1 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 891.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 135.7±3.0 kJ/mol
    Flash Point: 492.8±34.3 °C
    Index of Refraction: 1.697
    Molar Refractivity: 165.4±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 3
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 19.26
    ACD/KOC (pH 5.5): 135.31
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 235.46
    ACD/KOC (pH 7.4): 1654.52
    Polar Surface Area: 118 Å2
    Polarizability: 65.6±0.5 10-24cm3
    Surface Tension: 73.6±5.0 dyne/cm
    Molar Volume: 429.4±5.0 cm3

    Click to predict properties on the Chemicalize site


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