ChemSpider 2D Image | (2beta,3beta,5beta,15alpha,22R)-2,20,22-Trihydroxy-6-oxo-14,15-epoxycholest-7-en-3-yl (4xi)-alpha-L-lyxo-hexopyranoside | C33H52O11

(2β,3β,5β,15α,22R)-2,20,22-Trihydroxy-6-oxo-14,15-epoxycholest-7-en-3-yl (4ξ)-α-L-lyxo-hexopyranoside

  • Molecular FormulaC33H52O11
  • Average mass624.759 Da
  • Monoisotopic mass624.350952 Da
  • ChemSpider ID28287623

  • defined stereocentres - 15 of 16 defined stereocentres

More details:

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(2β,3β,5β,15α,22R)-2,20,22-Trihydroxy-6-oxo-14,15-epoxycholest-7-en-3-yl (4ξ)-α-L-lyxo-hexopyranoside [ACD/IUPAC Name]
(2β,3β,5β,15α,22R)-2,20,22-Trihydroxy-6-oxo-14,15-epoxycholest-7-en-3-yl-(4ξ)-α-L-lyxo-hexopyranosid [German] [ACD/IUPAC Name]
(4ξ)-α-L-lyxo-Hexopyranoside de (2β,3β,5β,15α,22R)-2,20,22-trihydroxy-6-oxo-14,15-époxycholest-7-én-3-yle [French] [ACD/IUPAC Name]
Cholest-7-en-6-one, 14,15-epoxy-3-[(4ξ)-α-L-lyxo-hexopyranosyloxy]-2,20,22-trihydroxy-, (2β,3β,5β,15α,22R)- [ACD/Index Name]
brainesteroside A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 822.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.0±6.0 kJ/mol
Flash Point: 258.5±27.8 °C
Index of Refraction: 1.615
Molar Refractivity: 158.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -1.11
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.12
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.12
Polar Surface Area: 190 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 452.9±5.0 cm3

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