ChemSpider 2D Image | (1S,3S,5Z,7R,11R,13Z,15S,17R,21R,23R,25S)-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[21.3.1.1~3,7~.1~ 11,15~]nonacos-8-en-25-yl 2,2-dimethylpropanoate | C42H64O15

(1S,3S,5Z,7R,11R,13Z,15S,17R,21R,23R,25S)-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[21.3.1.13,7.1 11,15]nonacos-8-en-25-yl 2,2-dimethylpropanoate

  • Molecular FormulaC42H64O15
  • Average mass808.949 Da
  • Monoisotopic mass808.424500 Da
  • ChemSpider ID9978154

  • 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

(1S,3S,5Z,7R,11R,13Z,15S,17R,21R,23R,25S)-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[21.3.1.13,7.11 1,15]nonacos-8-en-25-yl-2,2-dimethylpropanoat [German] [ACD/IUPAC Name]
(1S,3S,5Z,7R,11R,13Z,15S,17R,21R,23R,25S)-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[21.3.1.13,7.1 11,15]nonacos-8-en-25-yl 2,2-dimethylpropanoate [ACD/IUPAC Name]
2,2-Diméthylpropanoate de (1S,3S,5Z,7R,11R,13Z,15S,17R,21R,23R,25S)-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-tétraoxat ;étracyclo[21.3.1.13,7.111,15]nonacos-8-én-25-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, (1S,3S,5Z,7R,11R,13Z,15S,17R,21R,23R,25S)-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-tetr ;aoxatetracyclo[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: 888.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.6±6.0 kJ/mol
Flash Point: 257.6±27.8 °C
Index of Refraction: 1.557
Molar Refractivity: 206.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.67
ACD/KOC (pH 5.5): 1043.42
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.66
ACD/KOC (pH 7.4): 1043.38
Polar Surface Area: 214 Å2
Polarizability: 81.8±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 640.5±5.0 cm3

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