ChemSpider 2D Image | 2-{[(3beta,5alpha,6alpha,15beta,22E,24R,25S)-6,8,15-Trihydroxy-26-oxo-3-(beta-D-xylopyranosyloxy)ergost-22-en-26-yl]amino}ethanesulfonic acid | C35H59NO12S

2-{[(3β,5α,6α,15β,22E,24R,25S)-6,8,15-Trihydroxy-26-oxo-3-(β-D-xylopyranosyloxy)ergost-22-en-26-yl]amino}ethanesulfonic acid

  • Molecular FormulaC35H59NO12S
  • Average mass717.907 Da
  • Monoisotopic mass717.375793 Da
  • ChemSpider ID9854057

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 defined stereocentres

More details:

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

2-{[(3β,5α,6α,15β,22E,24R,25S)-6,8,15-Trihydroxy-26-oxo-3-(β-D-xylopyranosyloxy)ergost-22-en-26-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3β,5α,6α,15β,22E,24R,25S)-6,8,15-Trihydroxy-26-oxo-3-(β-D-xylopyranosyloxy)ergost-22-en-26-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{[(3β,5α,6α,15β,22E,24R,25S)-6,8,15-trihydroxy-26-oxo-3-(β-D-xylopyranosyloxy)ergost-22-én-26-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3β,5α,6α,15β,22E,24R,25S)-6,8,15-trihydroxy-26-oxo-3-(β-D-xylopyranosyloxy)ergost-22-en-26-yl]amino]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1207841/

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.604
Molar Refractivity: 180.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.64
ACD/LogD (pH 5.5): -3.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 232 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 524.2±5.0 cm3

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