ChemSpider 2D Image | (3S,3'S,5R,5'R,6S,6'S)-3-[(9Z,12Z)-9,12-Octadecadienoyloxy]-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-beta,beta-caroten-3'-yl (9Z,12Z,15Z)-9,12,15-octadecatrienoate | C76H114O6

(3S,3'S,5R,5'R,6S,6'S)-3-[(9Z,12Z)-9,12-Octadecadienoyloxy]-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-β,β-caroten-3'-yl (9Z,12Z,15Z)-9,12,15-octadecatrienoate

  • Molecular FormulaC76H114O6
  • Average mass1123.715 Da
  • Monoisotopic mass1122.861572 Da
  • ChemSpider ID59696429

  • 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

(3S,3'S,5R,5'R,6S,6'S)-3-[(9Z,12Z)-9,12-Octadecadienoyloxy]-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-β,β-caroten-3'-yl (9Z,12Z,15Z)-9,12,15-octadecatrienoate [ACD/IUPAC Name]
(3S,3'S,5R,5'R,6S,6'S)-3-[(9Z,12Z)-9,12-Octadecadienoyloxy]-5,5',6,6'-tetrahydro-5,6:5',6'-diepoxy-β,β-carotin-3'-yl-(9Z,12Z,15Z)-9,12,15-octadecatrienoat [German] [ACD/IUPAC Name]
(9Z,12Z,15Z)-9,12,15-Octadécatriénoate de (3S,3'S,5R,5'R,6S,6'S)-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-5,5',6,6'-tétrahydro-5,6:5',6'-diépoxy-β,β-carotén-3'-yle [French] [ACD/IUPAC Name]
9,12,15-Octadecatrienoic acid, (3S,3'S,5R,5'R,6S,6'S)-5,6:5',6'-diepoxy-5,5',6,6'-tetrahydro-3-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]-β,β-caroten-3'-yl ester, (9Z,12Z,15Z)- [ACD/Index Name]
(1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 986.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.0±3.0 kJ/mol
Flash Point: 349.1±34.3 °C
Index of Refraction: 1.547
Molar Refractivity: 350.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 2
ACD/LogP: 23.99
ACD/LogD (pH 5.5): 21.21
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 21.21
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 78 Å2
Polarizability: 139.1±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 1106.4±5.0 cm3

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