ChemSpider 2D Image | (1S,2R,4S,9R,10R,14S,15S,17S)-9-(3-Furyl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0~2,4~.0~4,13~.0~5,10~]octadec-17-yl 2-methyl propanoate | C31H40O11

(1S,2R,4S,9R,10R,14S,15S,17S)-9-(3-Furyl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-17-yl 2-methyl propanoate

  • Molecular FormulaC31H40O11
  • Average mass588.643 Da
  • Monoisotopic mass588.257080 Da
  • ChemSpider ID22913860

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(1S,2R,4S,9R,10R,14S,15S,17S)-9-(3-Furyl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-17-yl 2-methyl propanoate [ACD/IUPAC Name]
(1S,2R,4S,9R,10R,14S,15S,17S)-9-(3-Furyl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadec-17-yl-2-methyl propanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de (1S,2R,4S,9R,10R,14S,15S,17S)-9-(3-furyl)-1-hydroxy-15-[(1R)-1-hydroxy-2-méthoxy-2-oxoéthyl]-10,14,16,16-tétraméthyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10] octadéc-17-yle [French] [ACD/IUPAC Name]
7,11-Methano-2H,4H-oxireno[1,8]cycloocta[1,2-f][2]benzopyran-8-acetic acid, 4-(3-furanyl)dodecahydro-α,11-dihydroxy-4a,7,9,9-tetramethyl-10-(2-methyl-1-oxopropoxy)-2,13-dioxo-, methyl ester, (alph aR,4R,4aR,7S,8S,10S,11S,11aR,12aS)- [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: 710.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 383.4±32.9 °C
Index of Refraction: 1.586
Molar Refractivity: 144.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.17
ACD/KOC (pH 5.5): 462.96
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.16
ACD/KOC (pH 7.4): 462.82
Polar Surface Area: 162 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 430.4±5.0 cm3

Click to predict properties on the Chemicalize site


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