ChemSpider 2D Image | (2beta,3beta,5xi,18alpha)-2,23-Dihydroxy-29-methoxy-29-oxo-3-(beta-D-xylopyranosyloxy)olean-12-en-28-oic acid | C36H56O11

(2β,3β,5ξ,18α)-2,23-Dihydroxy-29-methoxy-29-oxo-3-(β-D-xylopyranosyloxy)olean-12-en-28-oic acid

  • Molecular FormulaC36H56O11
  • Average mass664.823 Da
  • Monoisotopic mass664.382263 Da
  • ChemSpider ID151658

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(2β,3β,5ξ,18α)-2,23-Dihydroxy-29-methoxy-29-oxo-3-(β-D-xylopyranosyloxy)olean-12-en-28-oic acid [ACD/IUPAC Name]
(2β,3β,5ξ,18α)-2,23-Dihydroxy-29-methoxy-29-oxo-3-(β-D-xylopyranosyloxy)olean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (2β,3β,5ξ,18α)-2,23-dihydroxy-29-méthoxy-29-oxo-3-(β-D-xylopyranosyloxy)oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-ene-28,29-dioic acid, 2,23-dihydroxy-3-(β-D-xylopyranosyloxy)-, 29-methyl ester, (2β,3β,5ξ,18α)- [ACD/Index Name]
60820-94-2 [RN]
Esculentoside B
Olean-12-ene-28,29-dioic acid, 2,23-dihydroxy-3-(β-D-xylopyranosyloxy)-, 29-methyl ester, (2-β,3-β,4-α,20-β)-
Phytolaccasaponin B
Phytolaccoside B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 779.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.3±6.0 kJ/mol
Flash Point: 237.0±26.4 °C
Index of Refraction: 1.600
Molar Refractivity: 170.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 304.27
ACD/KOC (pH 5.5): 991.38
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 4.86
ACD/KOC (pH 7.4): 15.83
Polar Surface Area: 183 Å2
Polarizability: 67.7±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 498.9±5.0 cm3

Click to predict properties on the Chemicalize site


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