ChemSpider 2D Image | (5E,7E,14xi,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-yl beta-D-glucopyranosiduronic acid | C34H52O7

(5E,7E,14ξ,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC34H52O7
  • Average mass572.773 Da
  • Monoisotopic mass572.371277 Da
  • ChemSpider ID4947771

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(5E,7E,14ξ,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(5E,7E,14ξ,22E)-9,10-Secoergosta-5,7,10,22-tetraen-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de (5E,7E,14ξ,22E)-9,10-sécoergosta-5,7,10,22-tétraén-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, (3E)-4-methylene-3-[(2E)-2-[(1R,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]cyclohexyl [ACD/Index Name]
(2S,3S,4S,5R,6R)-6-{[(3E)-3-{2-[(1R,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
(3β,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-yl-β-D-Glucopyranosiduronic acid
(3β,5Z,7E,22E)-9,10-secoergosta-5,7,10(19),22-tetraen-3-yl-β-δ-Glucopyranosiduronic acid
57803-96-0 [RN]
Vitamin D2 3-glucuronide
Vitamin D2 3β-glucosiduronate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.2±0.1 g/cm3
Boiling Point: 706.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.2±6.0 kJ/mol
Flash Point: 216.9±26.4 °C
Index of Refraction: 1.568
Molar Refractivity: 159.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 31.09
ACD/KOC (pH 5.5): 64.40
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 3.99
ACD/KOC (pH 7.4): 8.27
Polar Surface Area: 116 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 488.2±5.0 cm3

Click to predict properties on the Chemicalize site


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