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Search term: OLMLXIHADMDRSC-WVGFPPCDSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2R,4aR,4bR,6S,6aS,12R,12aS,12bS,14aS)-12-Hydroxy-4a,6a,12b-trimethyl-11-oxo-2-phenyl-9-(3-pyridinyl)-4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-dodecahydro-11H-pyrano[4',3':2,3]chromeno[6,5-f][1,3]benzodiox in-6-yl 4-cyanobenzoate | C40H38N2O8

(2R,4aR,4bR,6S,6aS,12R,12aS,12bS,14aS)-12-Hydroxy-4a,6a,12b-trimethyl-11-oxo-2-phenyl-9-(3-pyridinyl)-4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-dodecahydro-11H-pyrano[4',3':2,3]chromeno[6,5-f][1,3]benzodiox in-6-yl 4-cyanobenzoate

  • Molecular FormulaC40H38N2O8
  • Average mass674.738 Da
  • Monoisotopic mass674.262817 Da
  • ChemSpider ID30815576

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,4aR,4bR,6S,6aS,12R,12aS,12bS,14aS)-12-Hydroxy-4a,6a,12b-trimethyl-11-oxo-2-phenyl-9-(3-pyridinyl)-4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-dodecahydro-11H-pyrano[4',3':2,3]chromeno[6,5-f][1,3]benzodiox in-6-yl 4-cyanobenzoate [ACD/IUPAC Name]
(2R,4aR,4bR,6S,6aS,12R,12aS,12bS,14aS)-12-Hydroxy-4a,6a,12b-trimethyl-11-oxo-2-phenyl-9-(3-pyridinyl)-4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-dodecahydro-11H-pyrano[4',3':2,3]chromeno[6,5-f][1,3]benzodiox in-6-yl-4-cyanbenzoat [German] [ACD/IUPAC Name]
4-Cyanobenzoate de (2R,4aR,4bR,6S,6aS,12R,12aS,12bS,14aS)-12-hydroxy-4a,6a,12b-triméthyl-11-oxo-2-phényl-9-(3-pyridinyl)-4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-dodécahydro-11H-pyrano[4',3':2,3]chroméno[6 ,5-f][1,3]benzodioxin-6-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-cyano-, (2R,4aR,4bR,6S,6aS,12R,12aS,12bS,14aS)-4,4a,4b,5,6,6a,12,12a,12b,13,14,14a-dodecahydro-12-hydroxy-4a,6a,12b-trimethyl-11-oxo-2-phenyl-9-(3-pyridinyl)-11H-pyrano[3'',4'':5',6']p yrano[3',2':5,6]naphtho[2,1-d]-1,3-dioxin-6-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 844.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.6±3.0 kJ/mol
Flash Point: 464.4±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 179.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 15861.58
ACD/KOC (pH 5.5): 32754.30
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20630.44
ACD/KOC (pH 7.4): 42602.03
Polar Surface Area: 137 Å2
Polarizability: 71.2±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 485.0±5.0 cm3

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