ChemSpider 2D Image | (1S,2R,4S,5R,9R,10R,13R,14S,17S)-9-(3-Furyl)-1-hydroxy-15-[(1S)-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 (2E)- 2-methyl-2-butenoate | C32H40O11

(1S,2R,4S,5R,9R,10R,13R,14S,17S)-9-(3-Furyl)-1-hydroxy-15-[(1S)-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 (2E)- 2-methyl-2-butenoate

  • Molecular FormulaC32H40O11
  • Average mass600.653 Da
  • Monoisotopic mass600.257080 Da
  • ChemSpider ID8275648

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1S,2R,4S,5R,9R,10R,13R,14S,17S)-9-(3-Furyl)-1-hydroxy-15-[(1S)-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 (2E)- 2-methyl-2-butenoate [ACD/IUPAC Name]
(1S,2R,4S,5R,9R,10R,13R,14S,17S)-9-(3-Furyl)-1-hydroxy-15-[(1S)-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-(2E)- 2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1S,2R,4S,5R,9R,10R,13R,14S,17S)-9-(3-furyl)-1-hydroxy-15-[(1S)-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-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2,13-dioxo-, met hyl ester, (αS,4R,4aR,6aR,7S,10S,11S,11aR,12aS,12bR)- [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: 733.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.4±3.0 kJ/mol
Flash Point: 397.4±32.9 °C
Index of Refraction: 1.593
Molar Refractivity: 148.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.32
ACD/KOC (pH 5.5): 1136.38
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.28
ACD/KOC (pH 7.4): 1136.07
Polar Surface Area: 162 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 439.0±5.0 cm3

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