Found 4 results

Search term: CTSPXNCFVRSKKD (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (3R,4aR,12bS)-9-[(2S,4aS,5aR,7R,9R,9aS,10aR)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-3,4,4a,12b-tetrahydro-1,7,12(2H)-tetraphenetri one (non-preferred name) | C31H32O12

(3R,4aR,12bS)-9-[(2S,4aS,5aR,7R,9R,9aS,10aR)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-3,4,4a,12b-tetrahydro-1,7,12(2H)-tetraphenetri one (non-preferred name)

  • Molecular FormulaC31H32O12
  • Average mass596.579 Da
  • Monoisotopic mass596.189392 Da
  • ChemSpider ID129226295

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3R,4aR,12bS)-9-[(2S,4aS,5aR,7R,9R,9aS,10aR)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-3,4,4a,12b-tetrahydro-1,7,12(2H)-tetraphenetri one (non-preferred name) [ACD/IUPAC Name]
(3R,4aR,12bS)-9-[(2S,4aS,5aR,7R,9R,9aS,10aR)-2,9-Diméthyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-3,4a,8,12b-tétrahydroxy-3-méthyl-3,4,4a,12b-tétrahydro-1,7,12(2H)-tétraphènetri one (non-preferred name) [French] [ACD/IUPAC Name]
(3R,4aR,12bS)-9-[(2S,4aS,5aR,7R,9R,9aS,10aR)-2,9-Dimethyl-3-oxooctahydro-2H,5aH-dipyrano[2,3-b:4',3'-e][1,4]dioxin-7-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-3,4,4a,12b-tetrahydro-1,7,12(2H)-tetraphentrio n (non-preferred name) [German] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 828.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.2±3.0 kJ/mol
Flash Point: 271.8±27.8 °C
Index of Refraction: 1.688
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 56.06
ACD/KOC (pH 5.5): 576.32
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 2.90
ACD/KOC (pH 7.4): 29.84
Polar Surface Area: 186 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 84.2±5.0 dyne/cm
Molar Volume: 374.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement