ChemSpider 2D Image | (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-3,5-Hexadien-2-yl]-8,14,20-trihydroxy-10-methoxy-7,13,15,17,21-pentamethyloxacyclodocosa-3,5,11-trien-2-one | C33H54O6

(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-3,5-Hexadien-2-yl]-8,14,20-trihydroxy-10-methoxy-7,13,15,17,21-pentamethyloxacyclodocosa-3,5,11-trien-2-one

  • Molecular FormulaC33H54O6
  • Average mass546.778 Da
  • Monoisotopic mass546.392029 Da
  • ChemSpider ID20570717

  • 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

(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-3,5-Hexadien-2-yl]-8,14,20-trihydroxy-10-methoxy-7,13,15,17,21-pentamethyloxacyclodocosa-3,5,11-trien-2-on [German] [ACD/IUPAC Name]
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-3,5-Hexadien-2-yl]-8,14,20-trihydroxy-10-methoxy-7,13,15,17,21-pentamethyloxacyclodocosa-3,5,11-trien-2-one [ACD/IUPAC Name]
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-3,5-Hexadién-2-yl]-8,14,20-trihydroxy-10-méthoxy-7,13,15,17,21-pentaméthyloxacyclodocosa-3,5,11-trién-2-one [French] [ACD/IUPAC Name]
(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,14,20-trihydroxy-10-methoxy-7,13,15,17,21-pentamethyloxacyclodocosa-3,5,11-trien-2-one
Oxacyclodocosa-3,5,11-trien-2-one, 8,14,20-trihydroxy-10-methoxy-7,13,15,17,21-pentamethyl-22-[(1S,2Z)-1-methyl-2,4-pentadien-1-yl]-, (3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17S,20R,21S,22S)- [ACD/Index Name]
(3Z,5E,11Z)-(7R,8S,10S,13S,14R,15S,17S,20R,21S,22S)-8,14,20-trihydroxy-10-methoxy-7,13,15,17,21-pentamethyl-22-((Z)-(S)-1-methyl-penta-2,4-dienyl)-oxacyclodocosa-3,5,11-trien-2-one

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

Density: 1.0±0.1 g/cm3
Boiling Point: 690.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.8±6.0 kJ/mol
Flash Point: 209.6±25.0 °C
Index of Refraction: 1.523
Molar Refractivity: 160.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8453.41
ACD/KOC (pH 5.5): 22519.54
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8453.41
ACD/KOC (pH 7.4): 22519.54
Polar Surface Area: 96 Å2
Polarizability: 63.5±0.5 10-24cm3
Surface Tension: 42.1±5.0 dyne/cm
Molar Volume: 524.7±5.0 cm3

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