ChemSpider 2D Image | pectenotoxin-2 | C47H68O14

pectenotoxin-2

  • Molecular FormulaC47H68O14
  • Average mass857.034 Da
  • Monoisotopic mass856.460938 Da
  • ChemSpider ID25057875

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2R)-2,3-Dihydroxy-4-methyl-5,6-dihydro-2H-pyran-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaocta ;cyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-dien-18,31-dion [German] [ACD/IUPAC Name]
(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2R)-2,3-Dihydroxy-4-methyl-5,6-dihydro-2H-pyran-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaocta ;cyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione [ACD/IUPAC Name]
(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2R)-2,3-Dihydroxy-4-méthyl-5,6-dihydro-2H-pyran-2-yl]-28-hydroxy-5,7,9,19,29,35-hexaméthyl-13,17,38,39,40,41,42,43-octaoxaocta ;cyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritétraconta-8,10-diène-18,31-dione [French] [ACD/IUPAC Name]
pectenotoxin-2

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 220.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 3
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10618.42
ACD/KOC (pH 5.5): 26511.85
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10597.31
ACD/KOC (pH 7.4): 26459.13
Polar Surface Area: 178 Å2
Polarizability: 87.5±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 649.7±5.0 cm3

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