ChemSpider 2D Image | (1R,3S,7S,8E,11S,12S,13E,17R,21S,23S)-11,21-Dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.1~3,7~.1~11,15~]nonacos-8-en -12-yl octanoate | C39H62O13

(1R,3S,7S,8E,11S,12S,13E,17R,21S,23S)-11,21-Dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en -12-yl octanoate

  • Molecular FormulaC39H62O13
  • Average mass738.902 Da
  • Monoisotopic mass738.419067 Da
  • ChemSpider ID23141160

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1R,3S,7S,8E,11S,12S,13E,17R,21S,23S)-11,21-Dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethyliden)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en- 12-yl-octanoat [German] [ACD/IUPAC Name]
(1R,3S,7S,8E,11S,12S,13E,17R,21S,23S)-11,21-Dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en 
-12-yl octanoate [ACD/IUPAC Name]
Octanoate de (1R,3S,7S,8E,11S,12S,13E,17R,21S,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyéthyl]-13-(2-méthoxy-2-oxoéthylidène)-10,10-diméthyl-19-oxo-6,18,27,28,29-pentaoxatétracyclo[21.3.1.13,7.111,15 ]nonacos-8-én-12-yle [French] [ACD/IUPAC Name]
Octanoic acid, (1R,3S,7S,8E,11S,12S,13E,17R,21S,23S)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,1 5]nonacos-8-en-12-yl ester [ACD/Index Name]
11,21-dihydroxy-17-[1-hydroxy-(1R)-ethyl]-10,10-dimethyl-13-[1-methyloxycarbonyl-(E)-methylidene]-19-oxo-(1R,3S,7S,11S,12S,17R,21S,23S)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl octanoate
CHEMBL46053

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

Density: 1.2±0.1 g/cm3
Boiling Point: 836.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.3±6.0 kJ/mol
Flash Point: 246.7±27.8 °C
Index of Refraction: 1.544
Molar Refractivity: 191.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2523.37
ACD/KOC (pH 5.5): 9478.38
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2522.91
ACD/KOC (pH 7.4): 9476.65
Polar Surface Area: 177 Å2
Polarizability: 75.7±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 604.9±5.0 cm3

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