ChemSpider 2D Image | (1''S,2S,2'S,3''R,3aS,3a'S,5R,6''S,7S,7'S,7aS,7a'S,9''S,12''S,14''R,16''R,18''S,20''S,22''R,26''R,28''S,30''R,34''R,37''S,39''R,40''S,41''R,43''R,44''S)-7,7',14''-Trimethyl-8'',15''-bis(methylene)-2-[
(1S,3S)-1,3,5-trihydroxypentyl]decahydro-3'H,32''H-dispiro[furo[3,2-b]pyran-5,5'-furo[3,2-b]pyran-2',24''-[2,19,23,27,31,38,42,45,47,48,49]undecaoxaundecacyclo[32.9.2.1~3,40~.1~3,41~.1~6,9~.1~12,16~.0
~18,30~.0~20,28~.0~22,26~.0~37,44~.0~39,43~]nonatetracontan]-32''-one (non-preferred name) | C60H86O19

(1''S,2S,2'S,3''R,3aS,3a'S,5R,6''S,7S,7'S,7aS,7a'S,9''S,12''S,14''R,16''R,18''S,20''S,22''R,26''R,28''S,30''R,34''R,37''S,39''R,40''S,41''R,43''R,44''S)-7,7',14''-Trimethyl-8'',15''-bis(methylene)-2-[ (1S,3S)-1,3,5-trihydroxypentyl]decahydro-3'H,32''H-dispiro[furo[3,2-b]pyran-5,5'-furo[3,2-b]pyran-2',24''-[2,19,23,27,31,38,42,45,47,48,49]undecaoxaundecacyclo[32.9.2.13,40.13,41.16,9.112,16.0 18,30.020,28.022,26.037,44.039,43]nonatetracontan]-32''-one (non-preferred name)

  • Molecular FormulaC60H86O19
  • Average mass1111.313 Da
  • Monoisotopic mass1110.576294 Da
  • ChemSpider ID57260193
  • defined stereocentres - 31 of 31 defined stereocentres


More details:






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

103614-76-2 [RN]
Halichondrin B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.611
Molar Refractivity: 278.6±0.4 cm3
#H bond acceptors: 19
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14824.50
ACD/KOC (pH 5.5): 33664.75
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14824.50
ACD/KOC (pH 7.4): 33664.75
Polar Surface Area: 216 Å2
Polarizability: 110.4±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 802.2±5.0 cm3

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