ChemSpider 2D Image | (1S,4R,16alpha,17xi)-2,16-Dihydroxy-9,10,14-trimethyl-11,20-dioxo-4,9-cyclo-9,10-secopregn-5-en-1-yl beta-D-glucopyranoside | C30H46O10

(1S,4R,16α,17ξ)-2,16-Dihydroxy-9,10,14-trimethyl-11,20-dioxo-4,9-cyclo-9,10-secopregn-5-en-1-yl β-D-glucopyranoside

  • Molecular FormulaC30H46O10
  • Average mass566.680 Da
  • Monoisotopic mass566.309082 Da
  • ChemSpider ID8920893

  • defined stereocentres - 12 of 14 defined stereocentres

More details:

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

(1S,4R,16α,17ξ)-2,16-Dihydroxy-9,10,14-trimethyl-11,20-dioxo-4,9-cyclo-9,10-secopregn-5-en-1-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1S,4R,16α,17ξ)-2,16-Dihydroxy-9,10,14-trimethyl-11,20-dioxo-4,9-cyclo-9,10-secopregn-5-en-1-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Estr-5-en-11-one, 17-acetyl-3-(β-D-glucopyranosyloxy)-2,16-dihydroxy-4,4,9,14-tetramethyl-, (3α,10α,16α)- [ACD/Index Name]
β-D-Glucopyranoside de (1S,4R,16α,17ξ)-2,16-dihydroxy-9,10,14-triméthyl-11,20-dioxo-4,9-cyclo-9,10-sécoprégn-5-én-1-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: 742.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.5±6.0 kJ/mol
Flash Point: 237.1±26.4 °C
Index of Refraction: 1.604
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.43
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.43
Polar Surface Area: 174 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 415.9±5.0 cm3

Click to predict properties on the Chemicalize site


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