ChemSpider 2D Image | (3S,5Z,7E,22E)-3-Hydroxy-9,10-secoergosta-5,7,10,22-tetraen-25-yl D-glucopyranosiduronic acid | C34H52O8

(3S,5Z,7E,22E)-3-Hydroxy-9,10-secoergosta-5,7,10,22-tetraen-25-yl D-glucopyranosiduronic acid

  • Molecular FormulaC34H52O8
  • Average mass588.772 Da
  • Monoisotopic mass588.366211 Da
  • ChemSpider ID7826200

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(3S,5Z,7E,22E)-3-Hydroxy-9,10-secoergosta-5,7,10,22-tetraen-25-yl D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3S,5Z,7E,22E)-3-Hydroxy-9,10-secoergosta-5,7,10,22-tetraen-25-yl-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide D-glucopyranosiduronique de (3S,5Z,7E,22E)-3-hydroxy-9,10-sécoergosta-5,7,10,22-tétraén-25-yle [French] [ACD/IUPAC Name]
D-Glucopyranosiduronic acid, (2S,3E,5R)-1,1,2-trimethyl-5-[(1R,3aS,4E,7aR)-octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-1H-inden-1-yl]-3-hexen-1-yl [ACD/Index Name]
(2S,3S,4S,5R)-6-{[(3S,4E,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2,3-dimethylhept-4-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraene-3,25-diol 25-(β-glucuronide)
25-Hydroxyvitamin D2 25-(β-glucuronide)
25-hydroxyvitamin D2 25-(β-glucuronide) / 25 hydroxyergocalciferol 25-(β-glucuronide)
25-Hydroxyvitamine D2 25-(β-glucuronoside)

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

LMST03010060 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 744.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.8±6.0 kJ/mol
Flash Point: 229.6±26.4 °C
Index of Refraction: 1.579
Molar Refractivity: 161.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 3.19
ACD/KOC (pH 5.5): 12.70
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.60
Polar Surface Area: 137 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 485.2±5.0 cm3

Click to predict properties on the Chemicalize site


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