ChemSpider 2D Image | 2-hydroxy-(22-27)-hexanorcucurbita-1,5,16-triene-3,11,20-trione 2-O-beta-D-glucopyranoside | C30H40O9

2-hydroxy-(22-27)-hexanorcucurbita-1,5,16-triene-3,11,20-trione 2-O-β-D-glucopyranoside

  • Molecular FormulaC30H40O9
  • Average mass544.633 Da
  • Monoisotopic mass544.267212 Da
  • ChemSpider ID28483286

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(4R,9β)-9,10,14-Trimethyl-1,11,20-trioxo-4,9-cyclo-9,10-secopregna-2,5,16-trien-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
(4R,9β)-9,10,14-Trimethyl-1,11,20-trioxo-4,9-cyclo-9,10-secopregna-2,5,16-trien-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
1345690-60-9 [RN]
2-hydroxy-(22-27)-hexanorcucurbita-1,5,16-triene-3,11,20-trione 2-O-β-D-glucopyranoside
Estra-1,5,16-triene-3,11-dione, 17-acetyl-2-(β-D-glucopyranosyloxy)-4,4,9,14-tetramethyl-, (9β,10α)- [ACD/Index Name]
β-D-Glucopyranoside de (4R,9β)-9,10,14-triméthyl-1,11,20-trioxo-4,9-cyclo-9,10-sécoprégna-2,5,16-trién-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 748.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.5±6.0 kJ/mol
Flash Point: 242.8±26.4 °C
Index of Refraction: 1.611
Molar Refractivity: 139.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 48.91
ACD/KOC (pH 5.5): 563.47
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 48.91
ACD/KOC (pH 7.4): 563.47
Polar Surface Area: 151 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 402.2±5.0 cm3

Click to predict properties on the Chemicalize site


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