ChemSpider 2D Image | (2E,4E,6E,8E,10R,11S)-10-Hydroxy-5,9,11-trimethyl-12-oxo-12-{[(4aR,8S,10S,10aS,10bR)-4a,8,10b-trimethyl-1-oxo-4a,8,9,10,10a,10b-hexahydro-1H-benzo[f]chromen-10-yl]oxy}-2,4,6,8-dodecatetraenoic acid | C31H38O7

(2E,4E,6E,8E,10R,11S)-10-Hydroxy-5,9,11-trimethyl-12-oxo-12-{[(4aR,8S,10S,10aS,10bR)-4a,8,10b-trimethyl-1-oxo-4a,8,9,10,10a,10b-hexahydro-1H-benzo[f]chromen-10-yl]oxy}-2,4,6,8-dodecatetraenoic acid

  • Molecular FormulaC31H38O7
  • Average mass522.629 Da
  • Monoisotopic mass522.261780 Da
  • ChemSpider ID9607296

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2E,4E,6E,8E,10R,11S)-10-Hydroxy-5,9,11-trimethyl-12-oxo-12-{[(4aR,8S,10S,10aS,10bR)-4a,8,10b-trimethyl-1-oxo-4a,8,9,10,10a,10b-hexahydro-1H-benzo[f]chromen-10-yl]oxy}-2,4,6,8-dodecatetraenoic acid [ACD/IUPAC Name]
(2E,4E,6E,8E,10R,11S)-10-Hydroxy-5,9,11-trimethyl-12-oxo-12-{[(4aR,8S,10S,10aS,10bR)-4a,8,10b-trimethyl-1-oxo-4a,8,9,10,10a,10b-hexahydro-1H-benzo[f]chromen-10-yl]oxy}-2,4,6,8-dodecatetraensäure [German] [ACD/IUPAC Name]
2,4,6,8-Dodecatetraenedioic acid, 10-hydroxy-5,9,11-trimethyl-, 12-[(4aR,8S,10S,10aS,10bR)-4a,8,9,10,10a,10b-hexahydro-4a,8,10b-trimethyl-1-oxo-1H-naphtho[2,1-b]pyran-10-yl] ester, (2E,4E,6E,8E,10R,11 S)- [ACD/Index Name]
Acide (2E,4E,6E,8E,10R,11S)-10-hydroxy-5,9,11-triméthyl-12-oxo-12-{[(4aR,8S,10S,10aS,10bR)-4a,8,10b-triméthyl-1-oxo-4a,8,9,10,10a,10b-hexahydro-1H-benzo[f]chromén-10-yl]oxy}-2,4,6,8-dodécatétraénoïque [French] [ACD/IUPAC Name]
calbistrin E

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

Density: 1.2±0.1 g/cm3
Boiling Point: 706.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.1±6.0 kJ/mol
Flash Point: 226.0±26.4 °C
Index of Refraction: 1.585
Molar Refractivity: 145.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 114.25
ACD/KOC (pH 5.5): 468.21
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 1.86
ACD/KOC (pH 7.4): 7.61
Polar Surface Area: 110 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 432.7±5.0 cm3

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