ChemSpider 2D Image | (3beta,16alpha,18xi)-16-Hydroxy-3-{[beta-D-xylopyranosyl-(1->2)-(3xi)-alpha-D-threo-pentopyranosyl-(1->6)-beta-D-glucopyranosyl]oxy}olean-12-en-28-oic acid | C46H74O17

(3β,16α,18ξ)-16-Hydroxy-3-{[β-D-xylopyranosyl-(1->2)-(3ξ)-α-D-threo-pentopyranosyl-(1->6)-β-D-glucopyranosyl]oxy}olean-12-en-28-oic acid

  • Molecular FormulaC46H74O17
  • Average mass899.070 Da
  • Monoisotopic mass898.492615 Da
  • ChemSpider ID418348

  • defined stereocentres - 20 of 22 defined stereocentres

More details:

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

(3β,16α,18ξ)-16-Hydroxy-3-{[β-D-xylopyranosyl-(1->2)-(3ξ)-α-D-threo-pentopyranosyl-(1->6)-β-D-glucopyranosyl]oxy}olean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,16α,18ξ)-16-Hydroxy-3-{[β-D-xylopyranosyl-(1->2)-(3ξ)-α-D-threo-pentopyranosyl-(1->6)-β-D-glucopyranosyl]oxy}olean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,16α,18ξ)-16-hydroxy-3-{[β-D-xylopyranosyl-(1->2)-(3ξ)-α-D-thréo-pentopyranosyl-(1->6)-β-D-glucopyranosyl]oxy}oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 16-hydroxy-3-[[O-β-D-xylopyranosyl-(1->2)-O(3ξ)-α-D-threo-pentopyranosyl-(1->6)-β-D-glucopyranosyl]oxy]-, (3β,16α,18ξ)- [ACD/Index Name]
Echinocystic acid 3-O-[β-D-xylopyranosyl(1-->2)-α-L-arabinopyranosyl(1-->6)]-β-D-glucopyranoside

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

AIDS087531 [DBID]
AIDS-087531 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 990.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.7±6.0 kJ/mol
Flash Point: 285.0±27.8 °C
Index of Refraction: 1.622
Molar Refractivity: 224.0±0.4 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 7.44
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 172.07
ACD/KOC (pH 5.5): 669.05
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 2.74
ACD/KOC (pH 7.4): 10.65
Polar Surface Area: 275 Å2
Polarizability: 88.8±0.5 10-24cm3
Surface Tension: 73.0±5.0 dyne/cm
Molar Volume: 636.0±5.0 cm3

Click to predict properties on the Chemicalize site


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