ChemSpider 2D Image | (1R,2R,4S,5S,9S,10S,13R,14S,15S,16R,19R,20R)-9-(3-Furyl)-5,19-dihydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16-trimethyl-7-oxo-3,8,18-trioxahexacyclo[14.3.1.0~2,4~.0~4,13~.0~5,10~.0~14,19~]icos-20-yl (2E) -2-methyl-2-butenoate | C32H40O11

(1R,2R,4S,5S,9S,10S,13R,14S,15S,16R,19R,20R)-9-(3-Furyl)-5,19-dihydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16-trimethyl-7-oxo-3,8,18-trioxahexacyclo[14.3.1.02,4.04,13.05,10.014,19]icos-20-yl (2E) -2-methyl-2-butenoate

  • Molecular FormulaC32H40O11
  • Average mass600.653 Da
  • Monoisotopic mass600.257080 Da
  • ChemSpider ID17344293

  • 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

(1R,2R,4S,5S,9S,10S,13R,14S,15S,16R,19R,20R)-9-(3-Furyl)-5,19-dihydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16-trimethyl-7-oxo-3,8,18-trioxahexacyclo[14.3.1.02,4.04,13.05,10.014,19]icos-20-yl (2E)
 -2-methyl-2-butenoate [ACD/IUPAC Name]
(1R,2R,4S,5S,9S,10S,13R,14S,15S,16R,19R,20R)-9-(3-Furyl)-5,19-dihydroxy-15-(2-methoxy-2-oxoethyl)-10,14,16-trimethyl-7-oxo-3,8,18-trioxahexacyclo[14.3.1.02,4.04,13.05,10.014,19]icos-20-yl-(2E)
 -2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(1R,4aS,4bS,5aR,6R,6aR,9R,10S,10aS,10bR,12aS,13R)-1-(furan-3-yl)-4a,6a-dihydroxy-10-(2-methoxy-2-oxoethyl)-9,10a,12a-trimethyl-3-oxododecahydro-1H,3H,5aH-6,9-methanoisochromeno[6,5-f]oxireno[g]chromen-13-yl (2E)-2-methylbut-2-enoate
(2E)-2-Méthyl-2-buténoate de (1R,2R,4S,5S,9S,10S,13R,14S,15S,16R,19R,20R)-9-(3-furyl)-5,19-dihydroxy-15-(2-méthoxy-2-oxoéthyl)-10,14,16-triméthyl-7-oxo-3,8,18-trioxahexacyclo[14.3.1.02,4.04,13.05 ,10.014,19]icos-20-yle [French] [ACD/IUPAC Name]
14α-hydroxyxyloccensin L
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL388137/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 724.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±3.0 kJ/mol
Flash Point: 392.1±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 148.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 199.48
ACD/KOC (pH 5.5): 1541.26
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 199.46
ACD/KOC (pH 7.4): 1541.11
Polar Surface Area: 154 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 429.2±5.0 cm3

Click to predict properties on the Chemicalize site


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