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Search term: C1[C@]2([C@@H](C[C@H]([C@H]1O)O[C@H]1C(C([C@@H](C(O1)CO)O)O)O)C(=O)C=C1[C@@H]2CC[C@]2(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)C)O)O)C)C (Found by conversion of search term to chemical structure (connectivity match))
ChemSpider 2D Image | (2beta,3beta,5beta,22R)-2,20,22-Trihydroxy-6-oxocholesta-7,14-dien-3-yl beta-D-glucopyranoside | C33H52O10

(2β,3β,5β,22R)-2,20,22-Trihydroxy-6-oxocholesta-7,14-dien-3-yl β-D-glucopyranoside

  • Molecular FormulaC33H52O10
  • Average mass608.760 Da
  • Monoisotopic mass608.356018 Da
  • ChemSpider ID113385087

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(2β,3β,5β,22R)-2,20,22-Trihydroxy-6-oxocholesta-7,14-dien-3-yl β-D-glucopyranoside [ACD/IUPAC Name]
(2β,3β,5β,22R)-2,20,22-Trihydroxy-6-oxocholesta-7,14-dien-3-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Cholesta-7,14-dien-6-one, 3-(β-D-glucopyranosyloxy)-2,20,22-trihydroxy-, (2β,3β,5β,22R)- [ACD/Index Name]
β-D-Glucopyranoside de (2β,3β,5β,22R)-2,20,22-trihydroxy-6-oxocholesta-7,14-dién-3-yle [French] [ACD/IUPAC Name]
14-deoxy-14,15-didehydroponasteroside A
3-O-(β-D-glucopyranosyl)-2β,3β,20,22R-tetrahydroxy-5β-cholest-7,14-dien-6-one
Brainesteroside B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 807.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.7±6.0 kJ/mol
Flash Point: 253.1±27.8 °C
Index of Refraction: 1.607
Molar Refractivity: 158.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 50.00
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 50.00
Polar Surface Area: 177 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 457.9±5.0 cm3

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