ChemSpider 2D Image | 3-Deoxy-1-O-{3-[(5'S,8R,9S,10R,13S,14S,17R)-5'-hydroxy-10,13-dimethyl-3-oxo-1,2,3,4',5',8,9,10,11,12,13,14,15,16-tetradecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-5'-yl]propanoyl}-3-meth yl-D-glucopyranuronic acid | C32H44O10

3-Deoxy-1-O-{3-[(5'S,8R,9S,10R,13S,14S,17R)-5'-hydroxy-10,13-dimethyl-3-oxo-1,2,3,4',5',8,9,10,11,12,13,14,15,16-tetradecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-5'-yl]propanoyl}-3-meth yl-D-glucopyranuronic acid

  • Molecular FormulaC32H44O10
  • Average mass588.686 Da
  • Monoisotopic mass588.293457 Da
  • ChemSpider ID98649770

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

3-Deoxy-1-O-{3-[(5'S,8R,9S,10R,13S,14S,17R)-5'-hydroxy-10,13-dimethyl-3-oxo-1,2,3,4',5',8,9,10,11,12,13,14,15,16-tetradecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-5'-yl]propanoyl}-3-meth yl-D-glucopyranuronic acid [ACD/IUPAC Name]
D-Glucopyranuronic acid, 3-deoxy-3-methyl-, 1-[3-[(5'S,8R,9S,10R,13S,14S,17R)-1,2,3,4',5',8,9,10,11,12,13,14,15,16-tetradecahydro-5'-hydroxy-10,13-dimethyl-3-oxospiro[17H-cyclopenta[a]phenanthrene-17, 2'(3'H)-furan]-5'-yl]propanoate] [ACD/Index 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: 796.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 132.0±6.0 kJ/mol
Flash Point: 255.1±26.4 °C
Index of Refraction: 1.612
Molar Refractivity: 149.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.57
ACD/LogD (pH 5.5): -0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 160 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 429.0±5.0 cm3

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