ChemSpider 2D Image | (1R,3S,4R,7R,9S,11R,13S,14S,15S)-4,11,13,14-Tetrahydroxy-7-[(2E,4S)-4-(hydroxymethyl)-2-hexen-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-17-oxabicyclo[11.3.1]heptadecan-5-one | C28H50O10

(1R,3S,4R,7R,9S,11R,13S,14S,15S)-4,11,13,14-Tetrahydroxy-7-[(2E,4S)-4-(hydroxymethyl)-2-hexen-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-17-oxabicyclo[11.3.1]heptadecan-5-one

  • Molecular FormulaC28H50O10
  • Average mass546.691 Da
  • Monoisotopic mass546.340393 Da
  • ChemSpider ID90664767

  • 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

(1R,3S,4R,7R,9S,11R,13S,14S,15S)-4,11,13,14-Tetrahydroxy-7-[(2E,4S)-4-(hydroxymethyl)-2-hexen-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-17-oxabicyclo[11.3.1]heptadecan-5-on [German] [ACD/IUPAC Name]
(1R,3S,4R,7R,9S,11R,13S,14S,15S)-4,11,13,14-Tetrahydroxy-7-[(2E,4S)-4-(hydroxymethyl)-2-hexen-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-17-oxabicyclo[11.3.1]heptadecan-5-one [ACD/IUPAC Name]
(1R,3S,4R,7R,9S,11R,13S,14S,15S)-4,11,13,14-Tétrahydroxy-7-[(2E,4S)-4-(hydroxyméthyl)-2-hexén-2-yl]-3,9,15-triméthoxy-12,12-diméthyl-17-oxabicyclo[11.3.1]heptadécan-5-one [French] [ACD/IUPAC Name]
17-Oxabicyclo[11.3.1]heptadecan-5-one, 4,11,13,14-tetrahydroxy-7-[(1E,3S)-3-(hydroxymethyl)-1-methyl-1-penten-1-yl]-3,9,15-trimethoxy-12,12-dimethyl-, (1R,3S,4R,7R,9S,11R,13S,14S,15S)- [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: 690.7±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: 216.5±25.0 °C
Index of Refraction: 1.534
Molar Refractivity: 141.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.23
ACD/KOC (pH 5.5): 183.90
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.23
ACD/KOC (pH 7.4): 183.89
Polar Surface Area: 155 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 456.1±5.0 cm3

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