ChemSpider 2D Image | (1'R,2R,6'R,26'S)-6',15'-Dihydroxy-18'-(1-hydroxyethyl)-5',14',26'-trimethyl-11'H,23'H-spiro[oxirane-2,27'-[2,10,13,17,24]pentaoxapentacyclo[23.2.1.0~3,8~.0~8,26~.0~12,14~]octacos[4]ene]-11',23'-dione | C29H42O11

(1'R,2R,6'R,26'S)-6',15'-Dihydroxy-18'-(1-hydroxyethyl)-5',14',26'-trimethyl-11'H,23'H-spiro[oxirane-2,27'-[2,10,13,17,24]pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacos[4]ene]-11',23'-dione

  • Molecular FormulaC29H42O11
  • Average mass566.637 Da
  • Monoisotopic mass566.272705 Da
  • ChemSpider ID10143030
  • defined stereocentres - 4 of 12 defined stereocentres


More details:






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

(1'R,2R,6'R,26'S)-6',15'-Dihydroxy-18'-(1-hydroxyethyl)-5',14',26'-trimethyl-11'H,23'H-spiro[oxirane-2,27'-[2,10,13,17,24]pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacos[4]ene]-11',23'-dione [ACD/IUPAC Name]
Baccharinoid B4
Verrucarin A, 7'-deoxo-2'-deoxy-2',3'-epoxy-8', 9',10',11'- tetrahydro-4',8-dihydroxy-7'-(1-hydroxyethyl)-

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

NSC604976 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 806.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.5±6.0 kJ/mol
Flash Point: 263.6±27.8 °C
Index of Refraction: 1.590
Molar Refractivity: 138.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: -0.60
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 72.49
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.79
ACD/KOC (pH 7.4): 72.49
Polar Surface Area: 157 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 411.4±5.0 cm3

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