ChemSpider 2D Image | (3beta,5xi)-28-Methoxy-28-oxoolean-12-en-3-yl methyl 3-O-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-(methoxymethoxy)ethyl]-2,4-bis-O-(methoxymethyl)-beta-D-glucopyranosiduronate | C49H78O18

(3β,5ξ)-28-Methoxy-28-oxoolean-12-en-3-yl methyl 3-O-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-(methoxymethoxy)ethyl]-2,4-bis-O-(methoxymethyl)-β-D-glucopyranosiduronate

  • Molecular FormulaC49H78O18
  • Average mass955.133 Da
  • Monoisotopic mass954.518799 Da
  • ChemSpider ID8828817

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(3β,5ξ)-28-Methoxy-28-oxoolean-12-en-3-yl methyl 3-O-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-(methoxymethoxy)ethyl]-2,4-bis-O-(methoxymethyl)-β-D-glucopyranosiduronate [ACD/IUPAC Name]
(3β,5ξ)-28-Methoxy-28-oxoolean-12-en-3-yl-methyl-3-O-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-(methoxymethoxy)ethyl]-2,4-bis-O-(methoxymethyl)-β-D-glucopyranosiduronat [German] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[[3-O-[(1S,2S)-2-carboxy-1-(carboxymethoxy)-2-(methoxymethoxy)ethyl]-2,4-bis-O-(methoxymethyl)-6-methyl-β-D-glucopyranuronosyl]oxy]-, 28-methyl ester, (3β,5ξ)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 890.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.5±6.0 kJ/mol
Flash Point: 243.9±27.8 °C
Index of Refraction: 1.541
Molar Refractivity: 240.6±0.4 cm3
#H bond acceptors: 18
#H bond donors: 2
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 3
ACD/LogP: 13.87
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 18624.43
ACD/KOC (pH 5.5): 1871.04
ACD/LogD (pH 7.4): 7.31
ACD/BCF (pH 7.4): 15346.38
ACD/KOC (pH 7.4): 1541.72
Polar Surface Area: 220 Å2
Polarizability: 95.4±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 765.3±5.0 cm3

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