ChemSpider 2D Image | (3S,5Z,7E,23S)-3,25-Dihydroxy-24-oxo-9,10-secocholesta-5,7,10-trien-23-yl D-glucopyranosiduronic acid | C33H50O10

(3S,5Z,7E,23S)-3,25-Dihydroxy-24-oxo-9,10-secocholesta-5,7,10-trien-23-yl D-glucopyranosiduronic acid

  • Molecular FormulaC33H50O10
  • Average mass606.744 Da
  • Monoisotopic mass606.340393 Da
  • ChemSpider ID7826573

  • 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,23S)-3,25-Dihydroxy-24-oxo-9,10-secocholesta-5,7,10-trien-23-yl D-glucopyranosiduronic acid [ACD/IUPAC Name]
(3S,5Z,7E,23S)-3,25-Dihydroxy-24-oxo-9,10-secocholesta-5,7,10-trien-23-yl-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
3-Heptanone, 4-(D-glucopyranuronosyloxy)-2-hydroxy-2-methyl-6-[(1R,3aS,4E,7aR)-octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-1H-inden-1-yl]-, (4S,6R)- [ACD/Index Name]
Acide D-glucopyranosiduronique de (3S,5Z,7E,23S)-3,25-dihydroxy-24-oxo-9,10-sécocholesta-5,7,10-trién-23-yle [French] [ACD/IUPAC Name]
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(β-glucuronide)
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(β-glucuronoside)
(23S)-23,25-dihydroxy-24-oxocholecalciferol 23-(β-glucuronide)
(23S)-23,25-dihydroxy-24-oxovitamin D3 23-(β-glucuronide)
(23S)-23,25-dihydroxy-24-oxovitamin D3 23-(β-glucuronide) / (23S)-23,25-dihydroxy-24-oxocholecalciferol 23-(β-glucuronide)
(2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMST03020530 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 808.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.8±6.0 kJ/mol
Flash Point: 253.2±27.8 °C
Index of Refraction: 1.589
Molar Refractivity: 158.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.34
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 469.8±5.0 cm3

Click to predict properties on the Chemicalize site


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