ChemSpider 2D Image | (1''S,2S,2'S,3''S,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,29''S,30''R,34''R,37''S,39''R,40''S,41''R,43''R,44''S)-7,7',14'',29''-Tetramethyl-8'',15''-bis(m
ethylene)-2-(1,3,4-trihydroxybutyl)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~.1~12,1
6~.0~18,30~.0~20,28~.0~22,26~.0~37,44~.0~39, | C60H86O19

(1''S,2S,2'S,3''S,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,29''S,30''R,34''R,37''S,39''R,40''S,41''R,43''R,44''S)-7,7',14'',29''-Tetramethyl-8'',15''-bis(m ethylene)-2-(1,3,4-trihydroxybutyl)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[32.9.2.13,40.13,41.16,9.112,1 6.018,30.020,28.022,26.037,44.0~39,

  • Molecular FormulaC60H86O19
  • Average mass1111.313 Da
  • Monoisotopic mass1110.576294 Da
  • ChemSpider ID10256208
  • defined stereocentres - 30 of 32 defined stereocentres


More details:






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

(1''S,2S,2'S,3''S,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,29''S,30''R,34''R,37''S,39''R,40''S,41''R,43''R,44''S)-7,7',14'',29''-Tetramethyl-8'',15''-bis(m ;ethylene)-2-(1,3,4-trihydroxybutyl)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[32.9.2.13,40.13,41.16,9.112,1 6.018,30.020,28.022,26.037,44.0~39, [ACD/IUPAC Name]
103614-76-2 [RN]
Halichondrin B
ハリコンドリンB [Japanese]

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: 4
#Rule of 5 Violations: 3
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13802.75
ACD/KOC (pH 5.5): 31987.13
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13802.75
ACD/KOC (pH 7.4): 31987.13
Polar Surface Area: 216 Å2
Polarizability: 110.4±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 802.8±5.0 cm3

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