ChemSpider 2D Image | (1R)-4-C-{(1E,3Z)-4-[(2S,3R,4Z,6S,7R,10S)-6-Acetoxy-7,10-dihydroxy-3,7-dimethyl-12-oxooxacyclododec-4-en-2-yl]-1,3-pentadien-1-yl}-1,2-anhydro-3,5-dideoxy-1-[(2S,3S)-3-hydroxy-2-pentanyl]-L-threo-pent itol | C30H48O9

(1R)-4-C-{(1E,3Z)-4-[(2S,3R,4Z,6S,7R,10S)-6-Acetoxy-7,10-dihydroxy-3,7-dimethyl-12-oxooxacyclododec-4-en-2-yl]-1,3-pentadien-1-yl}-1,2-anhydro-3,5-dideoxy-1-[(2S,3S)-3-hydroxy-2-pentanyl]-L-threo-pent itol

  • Molecular FormulaC30H48O9
  • Average mass552.697 Da
  • Monoisotopic mass552.329834 Da
  • ChemSpider ID79715766

  • 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)-4-C-{(1E,3Z)-4-[(2S,3R,4Z,6S,7R,10S)-6-Acetoxy-7,10-dihydroxy-3,7-dimethyl-12-oxooxacyclododec-4-en-2-yl]-1,3-pentadien-1-yl}-1,2-anhydro-3,5-dideoxy-1-[(2S,3S)-3-hydroxy-2-pentanyl]-L-threo-pent itol [ACD/IUPAC Name]
(1R)-4-C-{(1E,3Z)-4-[(2S,3R,4Z,6S,7R,10S)-6-Acetoxy-7,10-dihydroxy-3,7-dimethyl-12-oxooxacyclododec-4-en-2-yl]-1,3-pentadien-1-yl}-1,2-anhydro-3,5-didesoxy-1-[(2S,3S)-3-hydroxy-2-pentanyl]-L-threo-pen titol [German] [ACD/IUPAC Name]
(1R)-4-C-{(1E,3Z)-4-[(2S,3R,4Z,6S,7R,10S)-6-Acétoxy-7,10-dihydroxy-3,7-diméthyl-12-oxooxacyclododéc-4-én-2-yl]-1,3-pentadién-1-yl}-1,2-anhydro-3,5-didésoxy-1-[(2S,3S)-3-hydroxy-2-pentanyl]-L-thréo-pen titol [French] [ACD/IUPAC Name]
L-threo-Pentitol, 4-C-[(1E,3Z)-4-[(2S,3R,4Z,6S,7R,10S)-6-(acetyloxy)-7,10-dihydroxy-3,7-dimethyl-12-oxooxacyclododec-4-en-2-yl]-1,3-pentadien-1-yl]-1,2-anhydro-3,5-dideoxy-1-C-[(1S,2S)-2-hydroxy-1-met hylbutyl]-, (1R)- [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: 708.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.4±6.0 kJ/mol
Flash Point: 221.6±26.4 °C
Index of Refraction: 1.545
Molar Refractivity: 147.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.35
ACD/KOC (pH 5.5): 860.43
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.35
ACD/KOC (pH 7.4): 860.43
Polar Surface Area: 146 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 467.9±5.0 cm3

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