ChemSpider 2D Image | (3beta,16beta,17alpha)-3-{[6-Deoxyhexopyranosyl-(1->2)-[6-deoxyhexopyranosyl-(1->4)]hexopyranosyl]oxy}-20-oxopregn-5-en-16-yl 5-(hexopyranosyloxy)-4-methylpentanoate | C51H82O23

(3β,16β,17α)-3-{[6-Deoxyhexopyranosyl-(1->2)-[6-deoxyhexopyranosyl-(1->4)]hexopyranosyl]oxy}-20-oxopregn-5-en-16-yl 5-(hexopyranosyloxy)-4-methylpentanoate

  • Molecular FormulaC51H82O23
  • Average mass1063.183 Da
  • Monoisotopic mass1062.524658 Da
  • ChemSpider ID5144642

  • defined stereocentres - 8 of 29 defined stereocentres

More details:

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

(3β,16β,17α)-3-{[6-Deoxyhexopyranosyl-(1->2)-[6-deoxyhexopyranosyl-(1->;4)]hexopyranosyl]oxy}-20-oxopregn-5-en-16-yl 5-(hexopyranosyloxy)-4-methylpentanoate [ACD/IUPAC Name]
(3β,16β,17α)-3-{[6-Desoxyhexopyranosyl-(1->2)-[6-desoxyhexopyranosyl-(1->4)]hexopyranosyl]oxy}-20-oxopregn-5-en-16-yl-5-(hexopyranosyloxy)-4-methylpentanoat [German] [ACD/IUPAC Name]
5-(Hexopyranosyloxy)-4-méthylpentanoate de (3β,16β,17α)-3-{[6-désoxyhexopyranosyl-(1->2)-[6-désoxyhexopyranosyl-(1->4)]hexopyranosyl]oxy}-20-oxoprégn-5-én-16-yle [French] [ACD/IUPAC Name]
Pentanoic acid, 5-(hexopyranosyloxy)-4-methyl-, (3β,16β,17α)-3-[[O--6-deoxyhexopyranosyl-(1->;2)-O-[6-deoxyhexopyranosyl-(1->4)]hexopyranosyl]oxy]-20-oxopregn-5-en-16-yl ester [ACD/Index Name]

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

NCI60_035347 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1119.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 186.2±6.0 kJ/mol
Flash Point: 312.3±27.8 °C
Index of Refraction: 1.619
Molar Refractivity: 255.3±0.4 cm3
#H bond acceptors: 23
#H bond donors: 12
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.16
ACD/KOC (pH 5.5): 96.46
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.16
ACD/KOC (pH 7.4): 96.46
Polar Surface Area: 360 Å2
Polarizability: 101.2±0.5 10-24cm3
Surface Tension: 77.1±5.0 dyne/cm
Molar Volume: 727.9±5.0 cm3

Click to predict properties on the Chemicalize site


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