ChemSpider 2D Image | [(1R,2R,6R,10S,11R,13S,15R,17R)-13-Benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.0~1,10~.0~2,6~.0~11,15~]octadeca-3,8-dien-8-yl]methyl (4-hydroxy-3-iodo-5-methox yphenyl)acetate | C37H39IO9

[(1R,2R,6R,10S,11R,13S,15R,17R)-13-Benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl (4-hydroxy-3-iodo-5-methox yphenyl)acetate

  • Molecular FormulaC37H39IO9
  • Average mass754.605 Da
  • Monoisotopic mass754.163879 Da
  • ChemSpider ID21245027

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4-Hydroxy-3-iodo-5-méthoxyphényl)acétate de [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-15-isopropényl-4,17-diméthyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadéca-3, 
8-dién-8-yl]méthyle [French] [ACD/IUPAC Name]
[(1R,2R,6R,10S,11R,13S,15R,17R)-13-Benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl (4-hydroxy-3-iodo-5-methox yphenyl)acetate [ACD/IUPAC Name]
[(1R,2R,6R,10S,11R,13S,15R,17R)-13-Benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl-(4-hydroxy-3-iod-5-methoxy phenyl)acetat [German] [ACD/IUPAC Name]
[(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-Octahydro-6a-hydroxy-8,10-dimethyl-11a-(1-methylethenyl)-7-oxo-2-(phenylmethyl)-7H-2,9b-epoxyazuleno[5,4-e]-1,3-benzodioxol-5-yl]methyl 4-hydroxy-3-iodo-5-methoxybenzeneacetate
535974-91-5 [RN]
Benzeneacetic acid, 4-hydroxy-3-iodo-5-methoxy-, [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-8,10-dimethyl-11a-(1-methylethenyl)-7-oxo-2-(phenylmethyl)-7H-2,9b-epox yazuleno[4',5':5,6]benzo[1,2-d]-1,3-dioxol-5-yl]methyl ester [ACD/Index Name]
((2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3b,6,6a,7,9a,10,11,11a-octahydro-3aH-2,9b-epoxyazuleno[5',4':3,4]benzo[1,2-d][1,3]dioxol-5-yl)methyl 2-(
[(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-iodo-5-methoxyphenyl)acetate
335151-55-8 [RN]
4-hydroxy-3-iodo-5-methoxy-[(2S,6aR,10R,11aR)-3aR,3bS,6,6a,9aR,10,11,11a-octahydro-6a-hydroxy-8,10-dimethyl-11a-(1-methylethenyl)-7-oxo-2-(phenylmethyl)-7H-2,9bR-epoxyazuleno[5,4-e]-1,3-benzodioxol-5-yl]methyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 782.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.4±3.0 kJ/mol
Flash Point: 427.0±32.9 °C
Index of Refraction: 1.671
Molar Refractivity: 180.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34855.83
ACD/KOC (pH 5.5): 62057.15
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 31768.07
ACD/KOC (pH 7.4): 56559.71
Polar Surface Area: 121 Å2
Polarizability: 71.7±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 483.1±5.0 cm3

Click to predict properties on the Chemicalize site


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