ChemSpider 2D Image | crassostreaxanthin B | C40H54O4

crassostreaxanthin B

  • Molecular FormulaC40H54O4
  • Average mass598.854 Da
  • Monoisotopic mass598.402222 Da
  • ChemSpider ID8778997
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4S,6E,10E,12E,14E,16E,18E,20E,22E)-4-Hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-6,7,10,14,19,23-hexamethyl-6,10,12,14,16,18,20,22-pentacosaoctaen-24-in-2,9-dion [German] [ACD/IUPAC Name]
(4S,6E,10E,12E,14E,16E,18E,20E,22E)-4-Hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-6,7,10,14,19,23-hexamethyl-6,10,12,14,16,18,20,22-pentacosaoctaen-24-yne-2,9-dione [ACD/IUPAC Name]
(4S,6E,10E,12E,14E,16E,18E,20E,22E)-4-Hydroxy-25-[(4R)-4-hydroxy-2,6,6-triméthyl-1-cyclohexén-1-yl]-6,7,10,14,19,23-hexaméthyl-6,10,12,14,16,18,20,22-pentacosaoctaén-24-yne-2,9-dione [French] [ACD/IUPAC Name]
6,10,12,14,16,18,20,22-Pentacosaoctaen-24-yne-2,9-dione, 4-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl]-6,7,10,14,19,23-hexamethyl-, (4S,6E,10E,12E,14E,16E,18E,20E,22E)- [ACD/Index Name]
crassostreaxanthin B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 764.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.0±6.0 kJ/mol
Flash Point: 430.0±29.4 °C
Index of Refraction: 1.555
Molar Refractivity: 183.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 9.26
ACD/LogD (pH 5.5): 8.38
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 859942.13
ACD/LogD (pH 7.4): 8.38
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 859942.13
Polar Surface Area: 75 Å2
Polarizability: 72.9±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 573.1±5.0 cm3

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