ChemSpider 2D Image | (1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-Dihydroxy-2-methyl-3-methylenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.1~2,5~]pentacosa-6,17-dien-13-one | C33H54O7

(1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-Dihydroxy-2-methyl-3-methylenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one

  • Molecular FormulaC33H54O7
  • Average mass562.778 Da
  • Monoisotopic mass562.386963 Da
  • ChemSpider ID35516651

  • 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

(1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-Dihydroxy-2-methyl-3-methylenehexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one [ACD/IUPAC Name]
(1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-Dihydroxy-2-méthyl-3-méthylènehexyl]-23-hydroxy-4,7,14-triméthyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dién-13-one [French] [ACD/IUPAC Name]
(1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)-11-[(1R,2R,4R)-1,4-Dihydroxy-2-methyl-3-methylenhexyl]-23-hydroxy-4,7,14-trimethyl-12,24,25-trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-on [German] [ACD/IUPAC Name]
12,24,25-Trioxatricyclo[19.2.1.12,5]pentacosa-6,17-dien-13-one, 11-[(1R,2R,4R)-1,4-dihydroxy-2-methyl-3-methylenehexyl]-23-hydroxy-4,7,14-trimethyl-, (1R,2R,4S,5S,6E,11S,14R,17E,21R,23S)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 726.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 121.1±6.0 kJ/mol
Flash Point: 223.9±26.4 °C
Index of Refraction: 1.491
Molar Refractivity: 157.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3900.02
ACD/KOC (pH 5.5): 12944.33
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3900.02
ACD/KOC (pH 7.4): 12944.32
Polar Surface Area: 105 Å2
Polarizability: 62.2±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 542.0±3.0 cm3

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