ChemSpider 2D Image | Cyclocrassostreaxanthin A | C40H56O5

Cyclocrassostreaxanthin A

  • Molecular FormulaC40H56O5
  • Average mass616.870 Da
  • Monoisotopic mass616.412781 Da
  • ChemSpider ID9040325

  • 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

(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(2S,3R,5R)-2,3-Dimethyl-5-(2-oxopropyl)tetrahydro-2-furanyl]-18-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-1-yl]-3,7,12,16-tetramethyl-3,5,7,9,11,13 ,15,17-octadecaoctaen-2-on [German] [ACD/IUPAC Name]
(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(2S,3R,5R)-2,3-Dimethyl-5-(2-oxopropyl)tetrahydro-2-furanyl]-18-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-1-yl]-3,7,12,16-tetramethyl-3,5,7,9,11,13 ,15,17-octadecaoctaen-2-one [ACD/IUPAC Name]
(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(2S,3R,5R)-2,3-Diméthyl-5-(2-oxopropyl)tétrahydro-2-furanyl]-18-[(1R,2R,4S)-2-hydroxy-2,6,6-triméthyl-7-oxabicyclo[2.2.1]hept-1-yl]-3,7,12,16-tétraméthyl-3,5,7,9,11,13 ,15,17-octadécaoctaén-2-one [French] [ACD/IUPAC Name]
(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,2R,4S)-2-Hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-1-yl]-3,7,12,16-tetramethyl-1-[(2S,3R,5R)-tetrahydro-2,3-dimethyl-5-(2-oxopropyl)-2-furanyl]-3,5,7,9,11,13,15,17-octadecaoctaen-2-one
256505-51-8 [RN]
3,5,7,9,11,13,15,17-Octadecaoctaen-2-one, 18-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]hept-1-yl]-3,7,12,16-tetramethyl-1-[(2S,3R,5R)-tetrahydro-2,3-dimethyl-5-(2-oxopropyl)-2-furanyl]- , (3E,5E,7E,9E,11E,13E,15E,17E)- [ACD/Index Name]
Cyclocrassostreaxanthin A
(3R,5R,6S,3'R,5'R,6'S)-3,6-Epoxy-5-hydroxy-1',2',5',6',7',8'-hexahydro-16'-nor-β,ψ-carotene-1',8'-dione
Stellettadine A
wai'anaeamine 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: 721.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.4±6.0 kJ/mol
Flash Point: 212.2±20.8 °C
Index of Refraction: 1.548
Molar Refractivity: 187.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49585.09
ACD/KOC (pH 5.5): 79894.05
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49585.09
ACD/KOC (pH 7.4): 79894.05
Polar Surface Area: 73 Å2
Polarizability: 74.4±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 591.4±3.0 cm3

Click to predict properties on the Chemicalize site


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