ChemSpider 2D Image | (1R,4aR,6aR,12aS,12bS)-1,4a,12a-Trihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-1,4a,5,6,6a,12,12a,12b-octahydro-4H,11H-benzo[f]pyrano[4,3-b]chromen-11-one | C29H36O9

(1R,4aR,6aR,12aS,12bS)-1,4a,12a-Trihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-1,4a,5,6,6a,12,12a,12b-octahydro-4H,11H-benzo[f]pyrano[4,3-b]chromen-11-one

  • Molecular FormulaC29H36O9
  • Average mass528.591 Da
  • Monoisotopic mass528.235962 Da
  • ChemSpider ID8159995

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,4aR,6aR,12aS,12bS)-1,4a,12a-Trihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-1,4a,5,6,6a,12,12a,12b-octahydro-4H,11H-benzo[f]pyrano[4,3-b]chromen-11-on [German] [ACD/IUPAC Name]
(1R,4aR,6aR,12aS,12bS)-1,4a,12a-Trihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-1,4a,5,6,6a,12,12a,12b-octahydro-4H,11H-benzo[f]pyrano[4,3-b]chromen-11-one [ACD/IUPAC Name]
(1R,4aR,6aR,12aS,12bS)-1,4a,12a-Trihydroxy-4,4,6a,12b-tétraméthyl-9-(3,4,5-triméthoxyphényl)-1,4a,5,6,6a,12,12a,12b-octahydro-4H,11H-benzo[f]pyrano[4,3-b]chromén-11-one [French] [ACD/IUPAC Name]
4H,11H-Naphtho[2,1-b]pyrano[3,4-e]pyran-11-one, 1,4a,5,6,6a,12,12a,12b-octahydro-1,4a,12a-trihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-, (1R,4aR,6aR,12aS,12bS)- [ACD/Index Name]
1-DIHYDROTERRITREM B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL474870/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 689.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 224.4±25.0 °C
Index of Refraction: 1.625
Molar Refractivity: 137.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.22
ACD/KOC (pH 5.5): 1135.76
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.21
ACD/KOC (pH 7.4): 1135.75
Polar Surface Area: 124 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 389.2±5.0 cm3

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