ChemSpider 2D Image | (1S,4aR,6aS,6bR,9R,10S,12aR)-10-{[(2R,3R,3aR,6aR)-3,6-Dihydroxy-5-oxohexahydrofuro[3,2-b]furan-2-yl]oxy}-1-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12 b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid | C36H54O10

(1S,4aR,6aS,6bR,9R,10S,12aR)-10-{[(2R,3R,3aR,6aR)-3,6-Dihydroxy-5-oxohexahydrofuro[3,2-b]furan-2-yl]oxy}-1-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12 b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid

  • Molecular FormulaC36H54O10
  • Average mass646.808 Da
  • Monoisotopic mass646.371704 Da
  • ChemSpider ID8253501

  • defined stereocentres - 11 of 15 defined stereocentres

More details:

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

(1S,4aR,6aS,6bR,9R,10S,12aR)-10-{[(2R,3R,3aR,6aR)-3,6-Dihydroxy-5-oxohexahydrofuro[3,2-b]furan-2-yl]oxy}-1-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12 b,13,14b-octadecahydro-4a(2H)-picencarbonsäure [German] [ACD/IUPAC Name]
(1S,4aR,6aS,6bR,9R,10S,12aR)-10-{[(2R,3R,3aR,6aR)-3,6-Dihydroxy-5-oxohexahydrofuro[3,2-b]furan-2-yl]oxy}-1-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12 b,13,14b-octadecahydro-4a(2H)-picenecarboxylic acid [ACD/IUPAC Name]
Acide (1S,4aR,6aS,6bR,9R,10S,12aR)-10-{[(2R,3R,3aR,6aR)-3,6-dihydroxy-5-oxohexahydrofuro[3,2-b]furan-2-yl]oxy}-1-hydroxy-9-(hydroxyméthyl)-2,2,6a,6b,9,12a-hexaméthyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12, 12a,12b,13,14b-octadécahydro-4a(2H)-picènecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 804.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.1±6.0 kJ/mol
Flash Point: 248.5±27.8 °C
Index of Refraction: 1.608
Molar Refractivity: 167.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 4
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 340.68
ACD/KOC (pH 5.5): 1090.98
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 5.42
ACD/KOC (pH 7.4): 17.35
Polar Surface Area: 163 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 483.5±5.0 cm3

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