ChemSpider 2D Image | (3beta,4beta,5alpha)-19-Hydroxy-4-[(3-O-sulfo-beta-D-glucopyranosyl)oxy]pregn-20-en-3-yl hydrogen sulfate | C27H44O14S2

(3β,4β,5α)-19-Hydroxy-4-[(3-O-sulfo-β-D-glucopyranosyl)oxy]pregn-20-en-3-yl hydrogen sulfate

  • Molecular FormulaC27H44O14S2
  • Average mass656.760 Da
  • Monoisotopic mass656.217224 Da
  • ChemSpider ID26375164
  • defined stereocentres - 14 of 14 defined stereocentres


More details:






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

(3β,4β,5α)-19-Hydroxy-4-[(3-O-sulfo-β-D-glucopyranosyl)oxy]pregn-20-en-3-yl hydrogen sulfate [ACD/IUPAC Name]
(3β,4β,5α)-19-Hydroxy-4-[(3-O-sulfo-β-D-glucopyranosyl)oxy]pregn-20-en-3-ylhydrogensulfat [German] [ACD/IUPAC Name]
Hydrogénosulfate de (3β,4β,5α)-19-hydroxy-4-[(3-O-sulfo-β-D-glucopyranosyl)oxy]prégn-20-én-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (3β,4β,5α)-19-hydroxy-3-(sulfooxy)pregn-20-en-4-yl, 3-(hydrogen sulfate) [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 150.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 3.74
ACD/LogD (pH 5.5): -4.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 243 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 78.0±5.0 dyne/cm
Molar Volume: 425.5±5.0 cm3

Click to predict properties on the Chemicalize site






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