ChemSpider 2D Image | (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[(2,2-Dimethylpropanoyl)oxy]-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-1 8,27,28,29-tetraoxatetracyclo[21.3.1.1~3,7~.1~11,15~]nonacos-8-en-12-yl butanoate | C47H72O17

(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[(2,2-Dimethylpropanoyl)oxy]-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-1 8,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl butanoate

  • Molecular FormulaC47H72O17
  • Average mass909.064 Da
  • Monoisotopic mass908.476929 Da
  • ChemSpider ID35516975

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[(2,2-Dimethylpropanoyl)oxy]-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethyliden)-10,10,26,26-tetramethyl-19-oxo-18 ;,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl-butanoat [German] [ACD/IUPAC Name]
(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[(2,2-Dimethylpropanoyl)oxy]-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-1 ;8,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl butanoate [ACD/IUPAC Name]
Butanoate de (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-[(2,2-diméthylpropanoyl)oxy]-11,21-dihydroxy-17-[(1R)-1-hydroxyéthyl]-1-méthoxy-5,13-bis(2-méthoxy-2-oxoéthylidène)-10,10,26,26-tétramé ;thyl-19-oxo-18,27,28,29-tétraoxatétracyclo[21.3.1.13,7.111,15]nonacos-8-én-12-yle [French] [ACD/IUPAC Name]
Butanoic acid, (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(2,2-dimethyl-1-oxopropoxy)-11,21-dihydroxy-17-[(1R)-1-hydroxyethyl]-1-methoxy-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetram ;ethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 912.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.7±6.0 kJ/mol
Flash Point: 254.8±27.8 °C
Index of Refraction: 1.545
Molar Refractivity: 231.5±0.4 cm3
#H bond acceptors: 17
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2077.83
ACD/KOC (pH 5.5): 8247.86
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2077.46
ACD/KOC (pH 7.4): 8246.40
Polar Surface Area: 229 Å2
Polarizability: 91.8±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 732.1±5.0 cm3

Click to predict properties on the Chemicalize site


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