ChemSpider 2D Image | (2S,3S)-3-{(1E,3Z,5E,7E,9E,11E,13E,15Z,17E,19E)-20-[(1S,5S,6S)-5-Hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17,19-icosadecaen-1-yl}-2,4,4-trimethylcyclohexanone | C42H60O2

(2S,3S)-3-{(1E,3Z,5E,7E,9E,11E,13E,15Z,17E,19E)-20-[(1S,5S,6S)-5-Hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17,19-icosadecaen-1-yl}-2,4,4-trimethylcyclohexanone

  • Molecular FormulaC42H60O2
  • Average mass596.925 Da
  • Monoisotopic mass596.459351 Da
  • ChemSpider ID59700147

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S,3S)-3-{(1E,3Z,5E,7E,9E,11E,13E,15Z,17E,19E)-20-[(1S,5S,6S)-5-Hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17,19-icosadecaen-1-yl}-2,4,4-trimethylcyclohexanon [German] [ACD/IUPAC Name]
(2S,3S)-3-{(1E,3Z,5E,7E,9E,11E,13E,15Z,17E,19E)-20-[(1S,5S,6S)-5-Hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17,19-icosadecaen-1-yl}-2,4,4-trimethylcyclohexanone [ACD/IUPAC Name]
(2S,3S)-3-{(1E,3Z,5E,7E,9E,11E,13E,15Z,17E,19E)-20-[(1S,5S,6S)-5-Hydroxy-2,2,6-triméthylcyclohexyl]-3,7,12,16-tétraméthyl-1,3,5,7,9,11,13,15,17,19-icosadécaén-1-yl}-2,4,4-triméthylcyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 3-[(1E,3Z,5E,7E,9E,11E,13E,15Z,17E,19E)-20-[(1S,5S,6S)-5-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyl-1,3,5,7,9,11,13,15,17,19-eicosadecaen-1-yl]-2,4,4-trimethyl-, (2S,3S)- [ACD/Index Name]
(5S,6S,4'S,5'S,6'S)-(9Z,9'Z)-4'-hydroxy-5,6,5',6'-tetrahydro-β,β-caroten-4-one
cucumariaxanthin B

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

Density: 1.0±0.1 g/cm3
Boiling Point: 712.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.0±6.0 kJ/mol
Flash Point: 291.1±25.5 °C
Index of Refraction: 1.560
Molar Refractivity: 197.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 12.14
ACD/LogD (pH 5.5): 10.64
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.64
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 37 Å2
Polarizability: 78.4±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 611.7±3.0 cm3

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