ChemSpider 2D Image | (1'R,2R,4'S,5S,8'S,10'R,12'S,14'R,15'E,21'R,22'R,25'S)-22',25'-Dihydroxy-14',23'-bis(hydroxymethyl)-5,6,12'-trimethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,11,20]tetraoxapentacyclo[16.6.1.1~4,8 ~.0~10,12~.0~21,25~]hexacosa[15,17,23]trien]-2'-one | C31H44O10

(1'R,2R,4'S,5S,8'S,10'R,12'S,14'R,15'E,21'R,22'R,25'S)-22',25'-Dihydroxy-14',23'-bis(hydroxymethyl)-5,6,12'-trimethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,11,20]tetraoxapentacyclo[16.6.1.14,8 .010,12.021,25]hexacosa[15,17,23]trien]-2'-one

  • Molecular FormulaC31H44O10
  • Average mass576.675 Da
  • Monoisotopic mass576.293457 Da
  • ChemSpider ID8275188

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(1'R,2R,4'S,5S,8'S,10'R,12'S,14'R,15'E,21'R,22'R,25'S)-22',25'-Dihydroxy-14',23'-bis(hydroxymethyl)-5,6,12'-trimethyl-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,11,20]tetraoxapentacyclo[16.6.1.14,8 .010,12.021,25]hexacosa[15,17,23]trien]-2'-one [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: 822.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.1±6.0 kJ/mol
Flash Point: 266.1±27.8 °C
Index of Refraction: 1.611
Molar Refractivity: 147.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.69
ACD/KOC (pH 5.5): 325.18
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.69
ACD/KOC (pH 7.4): 325.18
Polar Surface Area: 147 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 424.7±5.0 cm3

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