ChemSpider 2D Image | (2S,3R,4S)-4-{(2S,5R,8R,9S)-2-[(2S,2'R,3'S,5R)-2-[(2-~13~C)Ethyl]-5'-{(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-bis[(~13~C)methyl]tetrahydro-2H-pyran-2-yl}-3'-(~13~C)methyloctahydro-2,2'-bifuran-5-yl ]-9-hydroxy-2,8-bis[(~13~C)methyl]-1,6-dioxaspiro[4.5]dec-7-yl}-3-methoxy-2-(~13~C)methyl(5-~13~C)pentanoic acid | C2813C8H62O11

(2S,3R,4S)-4-{(2S,5R,8R,9S)-2-[(2S,2'R,3'S,5R)-2-[(2-13C)Ethyl]-5'-{(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-bis[(13C)methyl]tetrahydro-2H-pyran-2-yl}-3'-(13C)methyloctahydro-2,2'-bifuran-5-yl ]-9-hydroxy-2,8-bis[(13C)methyl]-1,6-dioxaspiro[4.5]dec-7-yl}-3-methoxy-2-(13C)methyl(5-13C)pentanoic acid

  • Molecular FormulaC2813C8H62O11
  • Average mass678.812 Da
  • Monoisotopic mass678.456055 Da
  • ChemSpider ID8827491

  • defined stereocentres - 14 of 17 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2S,3R,4S)-4-{(2S,5R,8R,9S)-2-[(2S,2'R,3'S,5R)-2-[(2-13C)Ethyl]-5'-{(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-bis[(13C)methyl]tetrahydro-2H-pyran-2-yl}-3'-(13C)methyloctahydro-2,2'-bifuran-5-yl
 ]-9-hydroxy-2,8-bis[(13C)methyl]-1,6-dioxaspiro[4.5]dec-7-yl}-3-methoxy-2-(13C)methyl(5-13C)pentanoic acid [ACD/IUPAC Name]
(2S,3R,4S)-4-{(2S,5R,8R,9S)-2-[(2S,2'R,3'S,5R)-2-[(2-13C)Ethyl]-5'-{(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-bis[(13C)methyl]tetrahydro-2H-pyran-2-yl}-3'-(13C)methyloctahydro-2,2'-bifuran-5-yl
 ]-9-hydroxy-2,8-bis[(13C)methyl]-1,6-dioxaspiro[4.5]dec-7-yl}-3-methoxy-2-(13C)methyl(5-13C)pentansäure [German] [ACD/IUPAC Name]
1,6-Dioxaspiro[4.5]decane-7-butanoic acid, 2-[(2S,2'R,3'S,5R)-2-(ethyl-2-13C)octahydro-3'-(methyl-13C)-5'-[(3S,5R,6R)-tetrahydro-6-hydroxy-6-(hydroxymethyl)-3,5-di(methyl-13C)-2H-pyran-2-yl][2,2 '-bifuran]-5-yl]-9-hydroxy-β-methoxy-α,γ,2,8-tetra(methyl-13C)-, (αS,βR,γS,2S,5R,8R,9S)- [ACD/Index Name]
Acide (2S,3R,4S)-4-{(2S,5R,8R,9S)-2-[(2S,2'R,3'S,5R)-2-[(2-13C)éthyl]-5'-{(3S,5R,6R)-6-hydroxy-6-(hydroxyméthyl)-3,5-bis[(13C)méthyl]tétrahydro-2H-pyran-2-yl}-3'-(13C)méthyloctahydro-2,2'-bifura ;n-5-yl]-9-hydroxy-2,8-bis[(13C)méthyl]-1,6-dioxaspiro[4.5]déc-7-yl}-3-méthoxy-2-(13C)méthyl(5-13C)pentanoïque [French] [ACD/IUPAC 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.546
Molar Refractivity: 175.0±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: 69.4±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 552.7±5.0 cm3

Click to predict properties on the Chemicalize site


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