ChemSpider 2D Image | (2E,4E,6E,8R,9S,10R,11R,12R,13S,14E,16E)-18-{(4S,5R)-4,5-Dihydroxy-4-[(2R,12E,14S)-9-hydroxy-14-{(2S,4S,5S)-5-hydroxy-4-[(2S)-3-hydroxy-2-butanyl]-6-oxotetrahydro-2H-pyran-2-yl}-5,7-dimethoxy-10-methy l-12-pentadecen-2-yl]-6-oxotetrahydro-2H-pyran-2-yl}-11,13-dihydroxy-9-methoxy-8,10,12,14,16-pentamethyl-2,4,6,14,16-nonadecapentaenoic acid (non-preferred name) | C57H94O16

(2E,4E,6E,8R,9S,10R,11R,12R,13S,14E,16E)-18-{(4S,5R)-4,5-Dihydroxy-4-[(2R,12E,14S)-9-hydroxy-14-{(2S,4S,5S)-5-hydroxy-4-[(2S)-3-hydroxy-2-butanyl]-6-oxotetrahydro-2H-pyran-2-yl}-5,7-dimethoxy-10-methy l-12-pentadecen-2-yl]-6-oxotetrahydro-2H-pyran-2-yl}-11,13-dihydroxy-9-methoxy-8,10,12,14,16-pentamethyl-2,4,6,14,16-nonadecapentaenoic acid (non-preferred name)

  • Molecular FormulaC57H94O16
  • Average mass1035.347 Da
  • Monoisotopic mass1034.654175 Da
  • ChemSpider ID35516962

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 21 defined stereocentres

More details:

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

(2E,4E,6E,8R,9S,10R,11R,12R,13S,14E,16E)-18-{(4S,5R)-4,5-Dihydroxy-4-[(2R,12E,14S)-9-hydroxy-14-{(2S,4S,5S)-5-hydroxy-4-[(2S)-3-hydroxy-2-butanyl]-6-oxotetrahydro-2H-pyran-2-yl}-5,7-dimethoxy-10-methy l-12-pentadecen-2-yl]-6-oxotetrahydro-2H-pyran-2-yl}-11,13-dihydroxy-9-methoxy-8,10,12,14,16-pentamethyl-2,4,6,14,16-nonadecapentaenoic acid (non-preferred name) [ACD/IUPAC Name]
(2E,4E,6E,8R,9S,10R,11R,12R,13S,14E,16E)-18-{(4S,5R)-4,5-Dihydroxy-4-[(2R,12E,14S)-9-hydroxy-14-{(2S,4S,5S)-5-hydroxy-4-[(2S)-3-hydroxy-2-butanyl]-6-oxotetrahydro-2H-pyran-2-yl}-5,7-dimethoxy-10-methy l-12-pentadecen-2-yl]-6-oxotetrahydro-2H-pyran-2-yl}-11,13-dihydroxy-9-methoxy-8,10,12,14,16-pentamethyl-2,4,6,14,16-nonadecapentaensäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide (2E,4E,6E,8R,9S,10R,11R,12R,13S,14E,16E)-18-{(4S,5R)-4,5-dihydroxy-4-[(2R,12E,14S)-9-hydroxy-14-{(2S,4S,5S)-5-hydroxy-4-[(2S)-3-hydroxy-2-butanyl]-6-oxotétrahydro-2H-pyran-2-yl}-5,7-diméthoxy-10 -méthyl-12-pentadécén-2-yl]-6-oxotétrahydro-2H-pyran-2-yl}-11,13-dihydroxy-9-méthoxy-8,10,12,14,16-pentaméthyl-2,4,6,14,16-nonadécapentaénoïque (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1053.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 174.5±6.0 kJ/mol
Flash Point: 280.8±27.8 °C
Index of Refraction: 1.537
Molar Refractivity: 282.3±0.3 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 188.80
ACD/KOC (pH 5.5): 687.46
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 3.04
ACD/KOC (pH 7.4): 11.06
Polar Surface Area: 259 Å2
Polarizability: 111.9±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 904.2±3.0 cm3

Click to predict properties on the Chemicalize site


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