ChemSpider 2D Image | (1S,2S,3S)-3-{(1E,3E,5Z,7E,9E,11E,13E,15E,17Z,19E)-20-[(1S,5S,6S)-5-Hydroxy-2,2,6-trimethylcyclohexyl]-5,9,14,18-tetramethyl-1,3,5,7,9,11,13,15,17,19-icosadecaen-1-yl}-2,4,4-trimethylcyclohexanol | C42H62O2

(1S,2S,3S)-3-{(1E,3E,5Z,7E,9E,11E,13E,15E,17Z,19E)-20-[(1S,5S,6S)-5-Hydroxy-2,2,6-trimethylcyclohexyl]-5,9,14,18-tetramethyl-1,3,5,7,9,11,13,15,17,19-icosadecaen-1-yl}-2,4,4-trimethylcyclohexanol

  • Molecular FormulaC42H62O2
  • Average mass598.940 Da
  • Monoisotopic mass598.474976 Da
  • ChemSpider ID59700053

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2S,3S)-3-{(1E,3E,5Z,7E,9E,11E,13E,15E,17Z,19E)-20-[(1S,5S,6S)-5-Hydroxy-2,2,6-trimethylcyclohexyl]-5,9,14,18-tetramethyl-1,3,5,7,9,11,13,15,17,19-icosadecaen-1-yl}-2,4,4-trimethylcyclohexanol [German] [ACD/IUPAC Name]
(1S,2S,3S)-3-{(1E,3E,5Z,7E,9E,11E,13E,15E,17Z,19E)-20-[(1S,5S,6S)-5-Hydroxy-2,2,6-trimethylcyclohexyl]-5,9,14,18-tetramethyl-1,3,5,7,9,11,13,15,17,19-icosadecaen-1-yl}-2,4,4-trimethylcyclohexanol [ACD/IUPAC Name]
(1S,2S,3S)-3-{(1E,3E,5Z,7E,9E,11E,13E,15E,17Z,19E)-20-[(1S,5S,6S)-5-Hydroxy-2,2,6-triméthylcyclohexyl]-5,9,14,18-tétraméthyl-1,3,5,7,9,11,13,15,17,19-icosadécaén-1-yl}-2,4,4-triméthylcyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 3-[(1E,3E,5Z,7E,9E,11E,13E,15E,17Z,19E)-20-[(1S,5S,6S)-5-hydroxy-2,2,6-trimethylcyclohexyl]-5,9,14,18-tetramethyl-1,3,5,7,9,11,13,15,17,19-eicosadecaen-1-yl]-2,4,4-trimethyl-, (1S,2S,3S) - [ACD/Index Name]
(4S,5S,6S,4'S,5'S,6'S)-(9Z,9'Z)-5,6,5',6'-tetrahydro-β,β-carotene-4,4'-diol
cucumariaxanthin C

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

Density: 1.0±0.1 g/cm3
Boiling Point: 711.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 118.8±6.0 kJ/mol
Flash Point: 265.6±27.5 °C
Index of Refraction: 1.564
Molar Refractivity: 199.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 12.58
ACD/LogD (pH 5.5): 10.76
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.76
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 40 Å2
Polarizability: 79.0±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 612.2±3.0 cm3

Click to predict properties on the Chemicalize site


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