ChemSpider 2D Image | divergolide B | C31H37NO7

divergolide B

  • Molecular FormulaC31H37NO7
  • Average mass535.628 Da
  • Monoisotopic mass535.257019 Da
  • ChemSpider ID27026594

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5E,9S,10S,11E,13R,17Z)-13-Ethyl-10,23-dihydroxy-6,19-dimethyl-9-(2-methyl-1-propen-1-yl)-8,26-dioxa-2-azatricyclo[16.6.2.021,25]hexacosa-1(25),5,11,17,19,21,23-heptaen-3,7,16-trion [German] [ACD/IUPAC Name]
(5E,9S,10S,11E,13R,17Z)-13-Ethyl-10,23-dihydroxy-6,19-dimethyl-9-(2-methyl-1-propen-1-yl)-8,26-dioxa-2-azatricyclo[16.6.2.021,25]hexacosa-1(25),5,11,17,19,21,23-heptaene-3,7,16-trione [ACD/IUPAC Name]
(5E,9S,10S,11E,13R,17Z)-13-Éthyl-10,23-dihydroxy-6,19-diméthyl-9-(2-méthyl-1-propén-1-yl)-8,26-dioxa-2-azatricyclo[16.6.2.021,25]hexacosa-1(25),5,11,17,19,21,23-heptaène-3,7,16-trione [French] [ACD/IUPAC Name]
17,19-Etheno-7,18,1-benzodioxaazacycloeicosine-2,6,15(1H,3H,8H)-trione, 12-ethyl-9,12,13,14-tetrahydro-9,21-dihydroxy-5,24-dimethyl-8-(2-methyl-1-propen-1-yl)-, (4E,8S,9S,10E,12R,16Z)- [ACD/Index Name]
divergolide B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4473032/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 774.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.3±3.0 kJ/mol
Flash Point: 422.2±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 147.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2963.75
ACD/KOC (pH 5.5): 10634.69
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2945.44
ACD/KOC (pH 7.4): 10568.97
Polar Surface Area: 122 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 430.5±5.0 cm3

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