ChemSpider 2D Image | {(2R,3S,4S,5R)-2,4-Dihydroxy-6-[(1R)-1-{(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2R,3S,5R,6S)-6-hydroxy-3,5,6-trimethyltetrahydro-2H-pyran-2-yl]-3'-{[(2S,5S,6R)-5-methoxy-6-methyltetrahy dro-2H-pyran-2-yl]oxy}-2-methyloctahydro-2,2'-bifuran-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl}ethyl]-5-methoxy-3-methyltetrahydro-2H-pyran-2-yl}acetic acid (non-preferred name) | C45H76O16

{(2R,3S,4S,5R)-2,4-Dihydroxy-6-[(1R)-1-{(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2R,3S,5R,6S)-6-hydroxy-3,5,6-trimethyltetrahydro-2H-pyran-2-yl]-3'-{[(2S,5S,6R)-5-methoxy-6-methyltetrahy dro-2H-pyran-2-yl]oxy}-2-methyloctahydro-2,2'-bifuran-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl}ethyl]-5-methoxy-3-methyltetrahydro-2H-pyran-2-yl}acetic acid (non-preferred name)

  • Molecular FormulaC45H76O16
  • Average mass873.075 Da
  • Monoisotopic mass872.513306 Da
  • ChemSpider ID114816327

  • defined stereocentres - 22 of 23 defined stereocentres

More details:

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

{(2R,3S,4S,5R)-2,4-Dihydroxy-6-[(1R)-1-{(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2R,3S,5R,6S)-6-hydroxy-3,5,6-trimethyltetrahydro-2H-pyran-2-yl]-3'-{[(2S,5S,6R)-5-methoxy-6-methyltetrahy dro-2H-pyran-2-yl]oxy}-2-methyloctahydro-2,2'-bifuran-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl}ethyl]-5-methoxy-3-methyltetrahydro-2H-pyran-2-yl}acetic acid (non-preferred name) [ACD/IUPAC Name]
{(2R,3S,4S,5R)-2,4-Dihydroxy-6-[(1R)-1-{(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2R,3S,5R,6S)-6-hydroxy-3,5,6-trimethyltetrahydro-2H-pyran-2-yl]-3'-{[(2S,5S,6R)-5-methoxy-6-methyltetrahy dro-2H-pyran-2-yl]oxy}-2-methyloctahydro-2,2'-bifuran-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl}ethyl]-5-methoxy-3-methyltetrahydro-2H-pyran-2-yl}essigsäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide {(2R,3S,4S,5R)-2,4-dihydroxy-6-[(1R)-1-{(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2R,3S,5R,6S)-6-hydroxy-3,5,6-triméthyltétrahydro-2H-pyran-2-yl]-3'-{[(2S,5S,6R)-5-méthoxy-6-méthylt étrahydro-2H-pyran-2-yl]oxy}-2-méthyloctahydro-2,2'-bifuran-5-yl]-2,8-diméthyl-1,6-dioxaspiro[4.5]déc-7-yl}éthyl]-5-méthoxy-3-méthyltétrahydro-2H-pyran-2-yl}acétique (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 921.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.1±6.0 kJ/mol
Flash Point: 262.8±27.8 °C
Index of Refraction: 1.560
Molar Refractivity: 221.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 4.62
ACD/KOC (pH 5.5): 40.61
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 87.6±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 683.1±5.0 cm3

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