ChemSpider 2D Image | (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-Acetoxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracycl o[21.3.1.1~3,7~.1~11,15~]nonacos-8-en-25-yl 3-methylbutanoate | C44H66O17

(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-Acetoxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracycl o[21.3.1.13,7.111,15]nonacos-8-en-25-yl 3-methylbutanoate

  • Molecular FormulaC44H66O17
  • Average mass866.985 Da
  • Monoisotopic mass866.429993 Da
  • ChemSpider ID29214082

  • 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)-12-Acetoxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-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-25-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-Acetoxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracycl ;o[21.3.1.13,7.111,15]nonacos-8-en-25-yl 3-methylbutanoate [ACD/IUPAC Name]
3-Méthylbutanoate de (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acétoxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyéthyl]-5,13-bis(2-méthoxy-2-oxoéthylidène)-10,10,26,26-tétraméthyl-19-oxo-18,27,28 ;,29-tétraoxatétracyclo[21.3.1.13,7.111,15]nonacos-8-én-25-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo ;-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 915.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.0±6.0 kJ/mol
Flash Point: 261.5±27.8 °C
Index of Refraction: 1.556
Molar Refractivity: 217.4±0.4 cm3
#H bond acceptors: 17
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.05
ACD/KOC (pH 5.5): 1443.62
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.03
ACD/KOC (pH 7.4): 1443.44
Polar Surface Area: 240 Å2
Polarizability: 86.2±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 675.7±5.0 cm3

Click to predict properties on the Chemicalize site


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