ChemSpider 2D Image | (2R,3S,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-({(3S,5R,8R,9S,10S,12R,13S,14S,17R)-17-[(2R)-1,4-Dihydroxy-2-butanyl]-12,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl}o
xy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-2-methyltetrahydro-2H-pyran-3,4-diol (non-preferred name) | C41H70O14

(2R,3S,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-({(3S,5R,8R,9S,10S,12R,13S,14S,17R)-17-[(2R)-1,4-Dihydroxy-2-butanyl]-12,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl}o xy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-2-methyltetrahydro-2H-pyran-3,4-diol (non-preferred name)

  • Molecular FormulaC41H70O14
  • Average mass786.986 Da
  • Monoisotopic mass786.476563 Da
  • ChemSpider ID58132952
  • defined stereocentres - 21 of 22 defined stereocentres


More details:






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

(2R,3S,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-({(3S,5R,8R,9S,10S,12R,13S,14S,17R)-17-[(2R)-1,4-Dihydroxy-2-butanyl]-12,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl}o xy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-2-methyltetrahydro-2H-pyran-3,4-diol (non-preferred name) [German] [ACD/IUPAC Name]
(2R,3S,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-({(3S,5R,8R,9S,10S,12R,13S,14S,17R)-17-[(2R)-1,4-Dihydroxy-2-butanyl]-12,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl}o xy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-2-methyltetrahydro-2H-pyran-3,4-diol (non-preferred name) [ACD/IUPAC Name]
(2R,3S,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-({(3S,5R,8R,9S,10S,12R,13S,14S,17R)-17-[(2R)-1,4-Dihydroxy-2-butanyl]-12,14-dihydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-3-yl}o xy)-4-hydroxy-2-méthyltétrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2-méthyltétrahydro-2H-pyran-3-yl]oxy}-2-méthyltétrahydro-2H-pyrane-3,4-diol (non-preferred name) [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 915.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.2±6.0 kJ/mol
Flash Point: 507.7±34.3 °C
Index of Refraction: 1.593
Molar Refractivity: 199.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.02
ACD/KOC (pH 5.5): 57.52
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 57.52
Polar Surface Area: 217 Å2
Polarizability: 79.3±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 590.3±5.0 cm3

Click to predict properties on the Chemicalize site






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