ChemSpider 2D Image | (1R,4R,9beta,16alpha)-16-Hydroxy-9,10,14-trimethyl-11,22-dioxo-21,24-epoxy-4,9-cyclo-9,10-secocholesta-5,23-dien-1-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside | C42H64O14

(1R,4R,9β,16α)-16-Hydroxy-9,10,14-trimethyl-11,22-dioxo-21,24-epoxy-4,9-cyclo-9,10-secocholesta-5,23-dien-1-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside

  • Molecular FormulaC42H64O14
  • Average mass792.949 Da
  • Monoisotopic mass792.429626 Da
  • ChemSpider ID38236365

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(1R,4R,9β,16α)-16-Hydroxy-9,10,14-trimethyl-11,22-dioxo-21,24-epoxy-4,9-cyclo-9,10-secocholesta-5,23-dien-1-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside [ACD/IUPAC Name]
(1R,4R,9β,16α)-16-Hydroxy-9,10,14-trimethyl-11,22-dioxo-21,24-epoxy-4,9-cyclo-9,10-secocholesta-5,23-dien-1-yl-2-O-(6-desoxy-α-L-mannopyranosyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-O-(6-Désoxy-α-L-mannopyranosyl)-β-D-glucopyranoside de (1R,4R,9β,16α)-16-hydroxy-9,10,14-triméthyl-11,22-dioxo-21,24-époxy-4,9-cyclo-9,10-sécocholesta-5,23-dién-1-yle [French] [ACD/IUPAC Name]
Estr-5-en-11-one, 3-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-17-[(3R)-3,4-dihydro-6-(1-methylethyl)-4-oxo-2H-pyran-3-yl]-16-hydroxy-4,4,9,14-tetramethyl-, (3α,9β,10alph ; a,16α,17β)- [ACD/Index Name]
[97230-46-1] [RN]
97230-46-1 [RN]
MFCD11111467
Picfeltarraenin IB

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

Density: 1.4±0.1 g/cm3
Boiling Point: 895.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.9±6.0 kJ/mol
Flash Point: 264.0±27.8 °C
Index of Refraction: 1.607
Molar Refractivity: 200.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 201.78
ACD/KOC (pH 5.5): 1553.98
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 201.78
ACD/KOC (pH 7.4): 1553.96
Polar Surface Area: 222 Å2
Polarizability: 79.7±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 582.2±5.0 cm3

Click to predict properties on the Chemicalize site


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