ChemSpider 2D Image | (1S,3S,4S,5R,6R,7R)-6-{[(2E,4S,6S)-4,6-Bis[(~13~C)methyl](1,3,5,7-~13~C_4_)-2-octenoyl]oxy}-1-[(4S,5R)-4-[(1-~13~C)ethanoyloxy]-5-(~13~C)methyl-3-(~13~C)methylene-6-(~13~C_6_)phenyl(2,4-~13~C_2_)hexyl ]-4,7-dihydroxy(1,6-~13~C_2_)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-(3,4-~13~C_2_)tricarboxylic acid | C1413C21H46O14

(1S,3S,4S,5R,6R,7R)-6-{[(2E,4S,6S)-4,6-Bis[(13C)methyl](1,3,5,7-13C4)-2-octenoyl]oxy}-1-[(4S,5R)-4-[(1-13C)ethanoyloxy]-5-(13C)methyl-3-(13C)methylene-6-(13C6)phenyl(2,4-13C2)hexyl ]-4,7-dihydroxy(1,6-13C2)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-(3,4-13C2)tricarboxylic acid

  • Molecular FormulaC1413C21H46O14
  • Average mass711.577 Da
  • Monoisotopic mass711.359192 Da
  • ChemSpider ID8525318

  • 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)-6-{[(2E,4S,6S)-4,6-Bis[(13C)methyl](1,3,5,7-13C4)-2-octenoyl]oxy}-1-[(4S,5R)-4-[(1-13C)ethanoyloxy]-5-(13C)methyl-3-(13C)methylen-6-(13C6)phenyl(2,4-13C2)hexyl] -4,7-dihydroxy(1,6-13C2)-2,8-dioxabicyclo[3.2.1]octan-3,4,5-(3,4-13C2)tricarbonsäure [German] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-6-{[(2E,4S,6S)-4,6-Bis[(13C)methyl](1,3,5,7-13C4)-2-octenoyl]oxy}-1-[(4S,5R)-4-[(1-13C)ethanoyloxy]-5-(13C)methyl-3-(13C)methylene-6-(13C6)phenyl(2,4-13C2)hexyl ]-4,7-dihydroxy(1,6-13C2)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-(3,4-13C2)tricarboxylic acid [ACD/IUPAC Name]
Acide (1S,3S,4S,5R,6R,7R)-6-{[(2E,4S,6S)-4,6-bis[(13C)méthyl](1,3,5,7-13C4)-2-octenoyl]oxy}-1-[(4S,5R)-4-[(1-13C)éthanoyloxy]-5-(13C)méthyl-3-(13C)méthylène-6-(13C6)phényl(2,4-13C2 )hexyl]-4,7-dihydroxy(1,6-13C2)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-(3,4-13C2)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

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