ChemSpider 2D Image | (1S,4aR,5S,6R,6aS,7S,11aS,11bS)-4a,7-Dihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,11a,11b-dodecahydrophenanthro[3,2-b]furan-1,5,6-triyl triacetate | C26H34O10

(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-4a,7-Dihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,11a,11b-dodecahydrophenanthro[3,2-b]furan-1,5,6-triyl triacetate

  • Molecular FormulaC26H34O10
  • Average mass506.542 Da
  • Monoisotopic mass506.215210 Da
  • ChemSpider ID30827965
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-4a,7-Dihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,11a,11b-dodecahydrophenanthro[3,2-b]furan-1,5,6-triyl triacetate [ACD/IUPAC Name]
(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-4a,7-Dihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,11a,11b-dodecahydrophenanthro[3,2-b]furan-1,5,6-triyl-triacetat [German] [ACD/IUPAC Name]
Phenanthro[3,2-b]furan-9(1H)-one, 1,5,6-tris(acetyloxy)-2,3,4,4a,5,6,6a,7,11a,11b-decahydro-4a,7-dihydroxy-4,4,7,11b-tetramethyl-, (1S,4aR,5S,6R,6aS,7S,11aS,11bS)- [ACD/Index Name]
Triacétate de (1S,4aR,5S,6R,6aS,7S,11aS,11bS)-4a,7-dihydroxy-4,4,7,11b-tétraméthyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,11a,11b-dodécahydrophénanthro[3,2-b]furane-1,5,6-triyle [French] [ACD/IUPAC Name]
1053189-53-9 [RN]
MFCD28385962
Neocaesalpin O

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 645.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.0±6.0 kJ/mol
Flash Point: 211.6±25.0 °C
Index of Refraction: 1.573
Molar Refractivity: 124.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.28
ACD/KOC (pH 5.5): 361.24
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.28
ACD/KOC (pH 7.4): 361.24
Polar Surface Area: 146 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 376.5±5.0 cm3

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