ChemSpider 2D Image | Methyl (2E)-3-[(1S,2R,5S,7R,9S,11R,12R,13S,14S,15R,16S,17R)-12-formyl-14,15-dihydroxy-7,16-dimethyl-6,8,20,23-tetraoxaheptacyclo[15.3.2.1~5,9~.1~7,11~.0~1,16~.0~2,13~.0~5,12~]tetracos-18-en-18-yl]acrylate | C27H34O9

Methyl (2E)-3-[(1S,2R,5S,7R,9S,11R,12R,13S,14S,15R,16S,17R)-12-formyl-14,15-dihydroxy-7,16-dimethyl-6,8,20,23-tetraoxaheptacyclo[15.3.2.15,9.17,11.01,16.02,13.05,12]tetracos-18-en-18-yl]acrylate

  • Molecular FormulaC27H34O9
  • Average mass502.553 Da
  • Monoisotopic mass502.220276 Da
  • ChemSpider ID4586045

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2E)-3-[(1S,2R,5S,7R,9S,11R,12R,13S,14S,15R,16S,17R)-12-Formyl-14,15-dihydroxy-7,16-diméthyl-6,8,20,23-tétraoxaheptacyclo[15.3.2.15,9.17,11.01,16.02,13.05,12]tétracos-18-én-18-yl]acrylate de méthyle [French] [ACD/IUPAC Name]
Methyl (2E)-3-[(1S,2R,5S,7R,9S,11R,12R,13S,14S,15R,16S,17R)-12-formyl-14,15-dihydroxy-7,16-dimethyl-6,8,20,23-tetraoxaheptacyclo[15.3.2.15,9.17,11.01,16.02,13.05,12]tetracos-18-en-18-yl]acry late [ACD/IUPAC Name]
Methyl (2E)-3-[(1S,2R,5S,7R,9S,11R,12R,13S,14S,15R,16S,17R)-12-formyl-14,15-dihydroxy-7,16-dimethyl-6,8,20,23-tetraoxaheptacyclo[15.3.2.15,9.17,11.01,16.02,13.05,12]tetracos-18-en-18-yl]acrylate
Methyl-(2E)-3-[(1S,2R,5S,7R,9S,11R,12R,13S,14S,15R,16S,17R)-12-formyl-14,15-dihydroxy-7,16-dimethyl-6,8,20,23-tetraoxaheptacyclo[15.3.2.15,9.17,11.01,16.02,13.05,12]tetracos-18-en-18-yl]acry lat [German] [ACD/IUPAC Name]
Methyl [1β,3β,5β,11α,12α]-(22E)-1,3,5-ethylidynetris(oxy)-14,21-epoxy-11,12-dihydroxy-19-oxo-5β,14β-chola-20,22-dien-24-oate
Methyl daigremonate
methyl rel-(2E)-3-[(1R,2S,5R,7S,9R,11S,12S,13R,14R,15S,16R,17S)-12-formyl-14,15-dihydroxy-7,16-dimethyl-6,8,20,23-tetraoxaheptacyclo[15.3.2.15,9.17,11.01,16.02,13.05,12]tetracos-18-en-18-yl]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 634.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.4±6.0 kJ/mol
Flash Point: 210.4±25.0 °C
Index of Refraction: 1.629
Molar Refractivity: 124.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.94
ACD/KOC (pH 5.5): 166.89
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.94
ACD/KOC (pH 7.4): 166.89
Polar Surface Area: 121 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 350.5±5.0 cm3

Click to predict properties on the Chemicalize site


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