ChemSpider 2D Image | Territrem A | C28H30O9

Territrem A

  • Molecular FormulaC28H30O9
  • Average mass510.532 Da
  • Monoisotopic mass510.188995 Da
  • ChemSpider ID23326729

  • 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-9-(7-methoxy-1,3-benzodioxol-5-yl)-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromen-1,11(5H)-dion [German] [ACD/IUPAC Name]
(4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-9-(7-methoxy-1,3-benzodioxol-5-yl)-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione [ACD/IUPAC Name]
(4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-9-(7-méthoxy-1,3-benzodioxol-5-yl)-4,4,6a,12b-tétraméthyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromène-1,11(5H)-dione [French] [ACD/IUPAC Name]
4H,11H-Naphtho[2,1-b]pyrano[3,4-e]pyran-1,11(5H)-dione, 4a,6,6a,12,12a,12b-hexahydro-4a,12a-dihydroxy-9-(7-methoxy-1,3-benzodioxol-5-yl)-4,4,6a,12b-tetramethyl-, (4aR,6aR,12aS,12bS)- [ACD/Index Name]
70407-19-1 [RN]
Territrem A
(4aR,6aR,12aS,12bS)-4a,6,6a,12,12a,12b-hexahydro-4a,12a-dihydroxy-9-(7-methoxy-1,3-benzodioxol-5-yl)-4,4,6a,12b-tetramethyl-4H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-1,11(5H)-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL470039/
TERRITREM A(RG)
Territrema(rg)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 695.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 232.0±25.0 °C
Index of Refraction: 1.654
Molar Refractivity: 129.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 224.89
ACD/KOC (pH 5.5): 1679.36
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 224.88
ACD/KOC (pH 7.4): 1679.33
Polar Surface Area: 121 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 353.3±5.0 cm3

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