ChemSpider 2D Image | (3S,5Z,7E)-25-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl beta-D-glucopyranosiduronic acid | C33H52O8

(3S,5Z,7E)-25-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC33H52O8
  • Average mass576.761 Da
  • Monoisotopic mass576.366211 Da
  • ChemSpider ID8433049

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3S,5Z,7E)-25-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3S,5Z,7E)-25-Hydroxy-9,10-secocholesta-5,7,10-trien-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de (3S,5Z,7E)-25-hydroxy-9,10-sécocholesta-5,7,10-trién-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, (1S,3Z)-4-methylene-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]cyclohexyl [ACD/Index Name]
(1S,3Z)-3-[(2E)-2-{(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexyl β-D-glucopyranosiduronic acid
(3S,5Z,7E)-25-hydroxy-9,10-secocholesta-5,7,10(19)-trien-3-yl β-D-glucopyranosiduronic acid
170512-14-8 [RN]
25(OH)D33G
25-hydroxyvitamin D3 3-glucuronide
25-hydroxyvitamin D3 3-O-(β-D-glucuronic acid)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 732.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 122.1±6.0 kJ/mol
Flash Point: 227.2±26.4 °C
Index of Refraction: 1.573
Molar Refractivity: 156.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 4.78
ACD/KOC (pH 5.5): 16.86
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.16
Polar Surface Area: 137 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 475.2±5.0 cm3

Click to predict properties on the Chemicalize site


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