ChemSpider 2D Image | (4R,4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-4-(hydroxymethyl)-4,6a,12b-trimethyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione | C29H34O10

(4R,4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-4-(hydroxymethyl)-4,6a,12b-trimethyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione

  • Molecular FormulaC29H34O10
  • Average mass542.574 Da
  • Monoisotopic mass542.215210 Da
  • ChemSpider ID23339409

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4R,4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-4-(hydroxymethyl)-4,6a,12b-trimethyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromen-1,11(5H)-dion [German] [ACD/IUPAC Name]
(4R,4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-4-(hydroxymethyl)-4,6a,12b-trimethyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione [ACD/IUPAC Name]
(4R,4aR,6aR,12aS,12bS)-4a,12a-Dihydroxy-4-(hydroxyméthyl)-4,6a,12b-triméthyl-9-(3,4,5-triméthoxyphényl)-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-4-(hydroxymethyl)-4,6a,12b-trimethyl-9-(3,4,5-trimethoxyphenyl)-, (4R,4aR,6aR,12aS,12bS)- [ACD/Index Name]
(4R,4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-4-(hydroxymethyl)-4,6a,12b-trimethyl-9-(3,4,5-trimethoxyphenyl)-4a,5,6,6a,12,12a-hexahydrobenzo[f]pyrano[4,3-b]chromene-1,11(4H,12bH)-dione
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465764/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 737.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.9±3.0 kJ/mol
Flash Point: 241.8±26.4 °C
Index of Refraction: 1.633
Molar Refractivity: 137.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.67
ACD/KOC (pH 5.5): 335.15
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.67
ACD/KOC (pH 7.4): 335.14
Polar Surface Area: 141 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 385.4±5.0 cm3

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