ChemSpider 2D Image | (2R)-2-Hydroxy-3-[(5R,6R,8R)-5-hydroxy-8-{(2R,3E)-4-[(2S,5R,8'R)-8'-hydroxy-6'-{(1S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methyleneoctahydro-3H,3'H-spiro[furan-2,2' -pyrano[3,2-b]pyran]-5-yl]-3-buten-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid | C44H68O13

(2R)-2-Hydroxy-3-[(5R,6R,8R)-5-hydroxy-8-{(2R,3E)-4-[(2S,5R,8'R)-8'-hydroxy-6'-{(1S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methyleneoctahydro-3H,3'H-spiro[furan-2,2' -pyrano[3,2-b]pyran]-5-yl]-3-buten-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid

  • Molecular FormulaC44H68O13
  • Average mass805.003 Da
  • Monoisotopic mass804.466003 Da
  • ChemSpider ID25069747

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 17 defined stereocentres

More details:

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

(2R)-2-Hydroxy-3-[(5R,6R,8R)-5-hydroxy-8-{(2R,3E)-4-[(2S,5R,8'R)-8'-hydroxy-6'-{(1S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methyleneoctahydro-3H,3'H-spiro[furan-2,2' -pyrano[3,2-b]pyran]-5-yl]-3-buten-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid [ACD/IUPAC Name]
1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoic acid, α,5-dihydroxy-α,10-dimethyl-8-[(1R,2E)-1-methyl-3-[(2S,5R,8'R)-octahydro-8'-hydroxy-6'-[(1S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5 .5]undec-2-yl]butyl]-7'-methylenespiro[furan-2(3H),2'(3'H)-pyrano[3,2-b]pyran]-5-yl]-2-propen-1-yl]-, (αR,5R,6R,8R)- [ACD/Index Name]
[78111-17-8] [RN]
9,10-Deepithio-9,10-didehydroacanthifolicin
AA8227800
Okadaic acid [Wiki]
PD 134308 |
Toxins, extracted from living sources, solid, n.o.s. (Okadaic acid)

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

UN3462 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 1136
      Phosphatases Tocris Bioscience 1136
      Potent inhibitor of protein phosphatase 1 (IC50 = 3 nM) and protein phosphatase 2A (IC50 = 0.2-1 nM). Displays > 100,000,000-fold selectivity over PP2B and PP2C. Tumor promoter. Shown to activate atyp ical protein kinase C in adipocytes. Tocris Bioscience 1136
      Potent inhibitor of protein phosphatase 1 (IC50 = 3 nM) and protein phosphatase 2A (IC50 = 0.2-1 nM). Displays > 100,000,000-fold selectivity over PP2B and PP2C. Tumor promoter. Shown to activate atypical protein kinase C in adipocytes. Tocris Bioscience 1136
      Protein phosphatase 1 and 2A inhibitor Tocris Bioscience 1136
      Protein Ser/Thr Phosphatases Tocris Bioscience 1136

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

Density: 1.3±0.1 g/cm3
Boiling Point: 921.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.1±6.0 kJ/mol
Flash Point: 269.4±27.8 °C
Index of Refraction: 1.585
Molar Refractivity: 210.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 21.84
ACD/KOC (pH 5.5): 81.91
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.71
Polar Surface Area: 183 Å2
Polarizability: 83.4±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 627.8±5.0 cm3

Click to predict properties on the Chemicalize site


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