ChemSpider 2D Image | 1-O-[(2alpha,3beta)-2,3,19-Trihydroxy-23,28-dioxours-12-en-28-yl]-beta-D-glucopyranose | C36H56O11

1-O-[(2α,3β)-2,3,19-Trihydroxy-23,28-dioxours-12-en-28-yl]-β-D-glucopyranose

  • Molecular FormulaC36H56O11
  • Average mass664.823 Da
  • Monoisotopic mass664.382263 Da
  • ChemSpider ID165819

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

1-O-[(2α,3β)-2,3,19-Trihydroxy-23,28-dioxours-12-en-28-yl]-β-D-glucopyranose [ACD/IUPAC Name]
1-O-[(2α,3β)-2,3,19-Trihydroxy-23,28-dioxours-12-en-28-yl]-β-D-glucopyranose [German] [ACD/IUPAC Name]
1-O-[(2α,3β)-2,3,19-Trihydroxy-23,28-dioxours-12-én-28-yl]-β-D-glucopyranose [French] [ACD/IUPAC Name]
Urs-12-en-28-oic acid, 2,3,19-trihydroxy-23-oxo-, β-D-glucopyranosyl ester, (2α,3β,4α)-
β-D-Glucopyranose, 1-O-[(2α,3β)-2,3,19-trihydroxy-24,28-dioxours-12-en-28-yl]- [ACD/Index Name]
(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL (1R,2R,4AS,6AS,6BR,8AR,9S,10R,11R,12AR,12BR,14BS)-9-FORMYL-1,10,11-TRIHYDROXY-1,2,6A,6B,9,12A-HEXAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLATE
(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL (1R,2R,4AS,6AS,6BR,8AR,9S,10R,11R,12AR,12BR,14BS)-9-FORMYL-1,10,11-TRIHYDROXY-1,2,6A,6B,9,12A-HEXAMETHYL-2,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLATE
158848-20-5 [RN]
Glucosyl 23-formyl-2,3,19-trihydroxyurs-12-en-28-oate
Pinfaensin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 767.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.5±6.0 kJ/mol
Flash Point: 232.8±26.4 °C
Index of Refraction: 1.611
Molar Refractivity: 170.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 433.79
ACD/KOC (pH 5.5): 2687.61
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 433.78
ACD/KOC (pH 7.4): 2687.57
Polar Surface Area: 194 Å2
Polarizability: 67.7±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 491.5±5.0 cm3

Click to predict properties on the Chemicalize site


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