Found 1 result

Search term: XXVYSNLGMJWPMS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-3,4,4a,6,6a,12,12a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione | C29H36O9

(4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-3,4,4a,6,6a,12,12a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione

  • Molecular FormulaC29H36O9
  • Average mass528.591 Da
  • Monoisotopic mass528.235962 Da
  • ChemSpider ID8182717

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-3,4,4a,6,6a,12,12a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-1,11(5H)-dion [German] [ACD/IUPAC Name]
(4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-3,4,4a,6,6a,12,12a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione [ACD/IUPAC Name]
(4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-4,4,6a,12b-tétraméthyl-9-(3,4,5-triméthoxyphényl)-3,4,4a,6,6a,12,12a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromène-1,11(5H)-dione [French] [ACD/IUPAC Name]
2H,11H-Naphtho[2,1-b]pyrano[3,4-e]pyran-1,11(5H)-dione, 3,4,4a,6,6a,12,12a,12b-octahydro-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-, (4aR,6aR,12aS,12bS)- [ACD/Index Name]
2,3-DIHYDROTERRITREM B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL471382/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 683.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.3±3.0 kJ/mol
Flash Point: 222.2±25.0 °C
Index of Refraction: 1.607
Molar Refractivity: 136.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.49
ACD/KOC (pH 5.5): 1579.83
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.49
ACD/KOC (pH 7.4): 1579.80
Polar Surface Area: 121 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 394.8±5.0 cm3

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