ChemSpider 2D Image | (3S,3'S,5R,5'R,6'R,8R,8'R,9cis)-3,5'-Dihydroxy-6,7'-didehydro-5,5',6,8-tetrahydro-5,8-epoxy-beta,beta-caroten-3'-yl acetate | C42H58O5

(3S,3'S,5R,5'R,6'R,8R,8'R,9cis)-3,5'-Dihydroxy-6,7'-didehydro-5,5',6,8-tetrahydro-5,8-epoxy-β,β-caroten-3'-yl acetate

  • Molecular FormulaC42H58O5
  • Average mass642.907 Da
  • Monoisotopic mass642.428406 Da
  • ChemSpider ID28532974

  • 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,6'R,8R,8'R,9cis)-3,5'-Dihydroxy-6,7'-didehydro-5,5',6,8-tetrahydro-5,8-epoxy-β,β-caroten-3'-yl acetate [ACD/IUPAC Name]
(3S,3'S,5R,5'R,6'R,8R,8'R,9cis)-3,5'-Dihydroxy-6,7'-didehydro-5,5',6,8-tetrahydro-5,8-epoxy-β,β-carotin-3'-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3S,3'S,5R,5'R,6'R,8R,8'R,9cis)-3,5'-dihydroxy-6,7'-didéhydro-5,5',6,8-tétrahydro-5,8-époxy-β,β-carotén-3'-yle [French] [ACD/IUPAC Name]
β,β-Carotene-3,3',5-triol, 6,7-didehydro-5',8'-epoxy-5,5',6,8'-tetrahydro-, 3-acetate, (3S,3'S,5R,5'R,6R,8R,8'R,9'cis)- [ACD/Index Name]
(3S,5R,6R,3'S,5'R,8'R)-5',8'-epoxy-6,7-didehydro-5,6,5',8'-tetrahydro-β,β- carotene-3,5,39-triol 3-O-acetate
Dinochrome A
  • Miscellaneous

    • Chemical Class:

      A carotenoid that is 6,7'-didehydro-5,5',6,8-tetrahydro-5,8-epoxy-beta,beta-carotene substituted by acetyloxy group at position 3' and hydroxy groups at positions 3 and 5' respectively. Isolated from the fresh water red tide Peridinium bipes, it has been found to inhibit proliferation of human malignant tumor cells, such as GOTO, OST and HeLa cells. ChEBI CHEBI:65797

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

Density: 1.1±0.1 g/cm3
Boiling Point: 743.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.7±6.0 kJ/mol
Flash Point: 216.4±26.4 °C
Index of Refraction: 1.562
Molar Refractivity: 194.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 9.18
ACD/LogD (pH 5.5): 8.59
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1126694.00
ACD/LogD (pH 7.4): 8.59
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1126694.00
Polar Surface Area: 76 Å2
Polarizability: 77.3±0.5 10-24cm3
Surface Tension: 39.8±5.0 dyne/cm
Molar Volume: 601.1±5.0 cm3

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