ChemSpider 2D Image | (1S,2R,24R,25R,29S)-7,8,9,12,13,14,17,18,19,25,29-Undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.1~2,6~.0~5,10~.0~11,28~.0~16,21~]nonacosa-5,7,9,11(28),12,14,16,18,20-nonaene-4,22,27 -trione | C27H20O18

(1S,2R,24R,25R,29S)-7,8,9,12,13,14,17,18,19,25,29-Undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5,7,9,11(28),12,14,16,18,20-nonaene-4,22,27 -trione

  • Molecular FormulaC27H20O18
  • Average mass632.437 Da
  • Monoisotopic mass632.064941 Da
  • ChemSpider ID10176888

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,24R,25R,29S)-7,8,9,12,13,14,17,18,19,25,29-Undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5,7,9,11(28),12,14,16,18,20-nonaen-4,22,27- ; trion [German] [ACD/IUPAC Name]
(1S,2R,24R,25R,29S)-7,8,9,12,13,14,17,18,19,25,29-Undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5,7,9,11(28),12,14,16,18,20-nonaene-4,22,27 ; -trione [ACD/IUPAC Name]
(1S,2R,24R,25R,29S)-7,8,9,12,13,14,17,18,19,25,29-Undécahydroxy-24-(hydroxyméthyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5,7,9,11(28),12,14,16,18,20-nonaène-4,22,27 ; -trione [French] [ACD/IUPAC Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 1423.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 227.3±3.0 kJ/mol
Flash Point: 461.9±27.8 °C
Index of Refraction: 1.855
Molar Refractivity: 138.6±0.3 cm3
#H bond acceptors: 18
#H bond donors: 12
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 3
ACD/LogP: -0.08
ACD/LogD (pH 5.5): -1.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 322 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 143.3±3.0 dyne/cm
Molar Volume: 308.9±3.0 cm3

Click to predict properties on the Chemicalize site


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