ChemSpider 2D Image | (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-(~13~C)methyl-3-(~13~C)methylene-6-phenylhexyl]-6-({(2E,4S,6S)-4,6-bis[(~13~C)methyl]-2-octenoyl}oxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-trica rboxylic acid | C3113C4H46O14

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-(13C)methyl-3-(13C)methylene-6-phenylhexyl]-6-({(2E,4S,6S)-4,6-bis[(13C)methyl]-2-octenoyl}oxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-trica rboxylic acid

  • Molecular FormulaC3113C4H46O14
  • Average mass694.702 Da
  • Monoisotopic mass694.302185 Da
  • ChemSpider ID8615083

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-(13C)methyl-3-(13C)methylen-6-phenylhexyl]-6-({(2E,4S,6S)-4,6-bis[(13C)methyl]-2-octenoyl}oxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarb onsäure [German] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-(13C)methyl-3-(13C)methylene-6-phenylhexyl]-6-({(2E,4S,6S)-4,6-bis[(13C)methyl]-2-octenoyl}oxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-trica rboxylic acid [ACD/IUPAC Name]
Acide (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acétoxy-5-(13C)méthyl-3-(13C)méthylène-6-phénylhexyl]-6-({(2E,4S,6S)-4,6-bis[(13C)méthyl]-2-octenoyl}oxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5
 -tricarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.585
Molar Refractivity: 171.5±0.4 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 68.0±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 511.5±5.0 cm3

Click to predict properties on the Chemicalize site


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