ChemSpider 2D Image | (2R,3R,4R,5R,6R)-6-{(1R,2R)-2-[(3S,10R,13S,16R,17R)-3,16-Dihydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,2-dihydroxypropyl}-2,4-dimethy l-2-(3-piperidinyloxy)tetrahydro-2H-pyran-3,4,5-triol | C34H57NO9

(2R,3R,4R,5R,6R)-6-{(1R,2R)-2-[(3S,10R,13S,16R,17R)-3,16-Dihydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,2-dihydroxypropyl}-2,4-dimethy l-2-(3-piperidinyloxy)tetrahydro-2H-pyran-3,4,5-triol

  • Molecular FormulaC34H57NO9
  • Average mass623.818 Da
  • Monoisotopic mass623.403320 Da
  • ChemSpider ID169455

  • defined stereocentres - 12 of 16 defined stereocentres

More details:

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

(2R,3R,4R,5R,6R)-6-{(1R,2R)-2-[(3S,10R,13S,16R,17R)-3,16-Dihydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,2-dihydroxypropyl}-2,4-dimethy l-2-(3-piperidinyloxy)tetrahydro-2H-pyran-3,4,5-triol [ACD/IUPAC Name]
(2R,3R,4R,5R,6R)-6-{(1R,2R)-2-[(3S,10R,13S,16R,17R)-3,16-Dihydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,2-dihydroxypropyl}-2,4-dimethy l-2-(3-piperidinyloxy)tetrahydro-2H-pyran-3,4,5-triol [German] [ACD/IUPAC Name]
(2R,3R,4R,5R,6R)-6-{(1R,2R)-2-[(3S,10R,13S,16R,17R)-3,16-Dihydroxy-10,13-diméthyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-1,2-dihydroxypropyl}-2,4-diméthy l-2-(3-pipéridinyloxy)tétrahydro-2H-pyrane-3,4,5-triol [French] [ACD/IUPAC Name]
125309-97-9 [RN]
3β,16α,20-Trihydroxy-δ(5)-22,26-epiminocholestan-25-O-β-D-glucoside
Pingbeidinoside

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

Density: 1.3±0.1 g/cm3
Boiling Point: 786.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.4±6.0 kJ/mol
Flash Point: 429.6±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 164.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.07
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 18.12
Polar Surface Area: 172 Å2
Polarizability: 65.2±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 472.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement