ChemSpider 2D Image | pinnatoxin C | C42H64N2O9

pinnatoxin C

  • Molecular FormulaC42H64N2O9
  • Average mass740.966 Da
  • Monoisotopic mass740.461182 Da
  • ChemSpider ID10021045
  • defined stereocentres - 15 of 15 defined stereocentres


More details:






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

(2R)-Amino[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylen-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.02 0,26.026,31]hentetraconta-20,29-dien-29-yl]essigsäure [German] [ACD/IUPAC Name]
(2R)-Amino[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.0 20,26.026,31]hentetraconta-20,29-dien-29-yl]acetic acid [ACD/IUPAC Name]
Acide (2R)-amino[(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tétraméthyl-16-méthylène-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110, 14.020,26.026,31]héntétraconta-20,29-dién-29-yl]acétique [French] [ACD/IUPAC Name]
pinnatoxin C

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 192.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 4
ACD/LogP: 8.24
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 34.56
ACD/KOC (pH 5.5): 45.01
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 114.67
ACD/KOC (pH 7.4): 149.35
Polar Surface Area: 162 Å2
Polarizability: 76.4±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 524.3±7.0 cm3

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