ChemSpider 2D Image | (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl(1,2,3,4,5-~13~C_5_)hexyl]-6-{[(2E,4S,6S)-4,6-dimethyl(~13~C_8_)-2-octenoyl]oxy}-4,7-dihydroxy(~13~C_6_)-2,8-dioxabicyclo[3.2.1]oc tane-3,4,5-(~13~C_3_)tricarboxylic acid | C1313C22H46O14

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl(1,2,3,4,5-13C5)hexyl]-6-{[(2E,4S,6S)-4,6-dimethyl(13C8)-2-octenoyl]oxy}-4,7-dihydroxy(13C6)-2,8-dioxabicyclo[3.2.1]oc tane-3,4,5-(13C3)tricarboxylic acid

  • Molecular FormulaC1313C22H46O14
  • Average mass712.570 Da
  • Monoisotopic mass712.362549 Da
  • ChemSpider ID8434734

  • 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-methyl-3-methylen-6-phenyl(1,2,3,4,5-13C5)hexyl]-6-{[(2E,4S,6S)-4,6-dimethyl(13C8)-2-octenoyl]oxy}-4,7-dihydroxy(13C6)-2,8-dioxabicyclo[3.2.1]oct an-3,4,5-(13C3)tricarbonsäure [German] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl(1,2,3,4,5-13C5)hexyl]-6-{[(2E,4S,6S)-4,6-dimethyl(13C8)-2-octenoyl]oxy}-4,7-dihydroxy(13C6)-2,8-dioxabicyclo[3.2.1]oc tane-3,4,5-(13C3)tricarboxylic acid [ACD/IUPAC Name]
Acide (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acétoxy-5-méthyl-3-méthylène-6-phényl(1,2,3,4,5-13C5)hexyl]-6-{[(2E,4S,6S)-4,6-diméthyl(13C8)-2-octenoyl]oxy}-4,7-dihydroxy(13C6)-2,8-dioxabicyclo[3. 2.1]octane-3,4,5-(13C3)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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