ChemSpider 2D Image | (1R,3S,7S,11S,12S,13E,15S,17R,21R,23S)-17-[(1R)-1-Acetoxyethyl]-11,21-dihydroxy-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-e
n-12-yl octanoate | C41H64O14

(1R,3S,7S,11S,12S,13E,15S,17R,21R,23S)-17-[(1R)-1-Acetoxyethyl]-11,21-dihydroxy-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-e n-12-yl octanoate

  • Molecular FormulaC41H64O14
  • Average mass780.938 Da
  • Monoisotopic mass780.429626 Da
  • ChemSpider ID8994333
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1R,3S,7S,11S,12S,13E,15S,17R,21R,23S)-17-[(1R)-1-Acetoxyethyl]-11,21-dihydroxy-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,11S,12S,13E,15S,17R,21R,23S)-17-[(1R)-1-Acetoxyethyl]-11,21-dihydroxy-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-e 
n-12-yl octanoate [ACD/IUPAC Name]
Octanoate de (1R,3S,7S,11S,12S,13E,15S,17R,21R,23S)-17-[(1R)-1-acétoxyéthyl]-11,21-dihydroxy-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,11S,12S,13E,15S,17R,21R,23S)-17-[(1R)-1-(acetyloxy)ethyl]-11,21-dihydroxy-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.1 11,15]nonacos-8-en-12-yl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 839.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.8±6.0 kJ/mol
Flash Point: 243.3±27.8 °C
Index of Refraction: 1.537
Molar Refractivity: 200.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10532.59
ACD/KOC (pH 5.5): 26358.42
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10530.52
ACD/KOC (pH 7.4): 26353.24
Polar Surface Area: 183 Å2
Polarizability: 79.5±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 642.3±5.0 cm3

Click to predict properties on the Chemicalize site





Feedback Form