ChemSpider 2D Image | pectenotoxin 2 | C47H70O14

pectenotoxin 2

  • Molecular FormulaC47H70O14
  • Average mass859.050 Da
  • Monoisotopic mass858.476563 Da
  • ChemSpider ID4941948

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 19 of 19 defined stereocentres

More details:

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

3,4-Dideoxy-1-C-[(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-28-hydroxy-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.1 20,24.124,27.129,32.012,16]tritetraconta-8,10-dien-14-yl]-3-methyl-β-D-erythro-pentopyranose [ACD/IUPAC Name]
3,4-Didesoxy-1-C-[(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-28-hydroxy-5,7,9,19,29,35-hexamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.1 20,24.124,27.129,32.012,16]tritetraconta-8,10-dien-14-yl]-3-methyl-β-D-erythro-pentopyranose [German] [ACD/IUPAC Name]
3,4-Didésoxy-1-C-[(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-28-hydroxy-5,7,9,19,29,35-hexaméthyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.1 20,24.124,27.129,32.012,16]tritétraconta-8,10-dién-14-yl]-3-méthyl-β-D-érythro-pentopyranose [French] [ACD/IUPAC Name]
97564-91-5 [RN]
pectenotoxin 2
(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyltetrahydro-2H-pyran-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione (non-preferred name)
43-Dioxypectenotoxin
7,11:11,14:16,19:20,25:26,29-Hexaepoxy-12H-furo(3,2-b)oxacyclotetratriacontin-5,18(6H,13H)-dione, 2,3,3a,7,8,9,10,14,15,16,17,19,20,21,22,23,24,26,27,28,29,30,31,35a-tetracosahydro-15-hydroxy-6,16,22,29,31,33-hexamethyl-2-((2S,3R,4R)-tetrahydro-2,3-dihydroxy-4-methyl-2H-pyran-2-yl)-, (2S,3aR,6R,7S,11R,14S,15S,16R,19R,20R,22S,25S,26R,29R,31R,32E,34E,35aR)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL443608/
Pectenotoxin II
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 221.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 3
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3705.90
ACD/KOC (pH 5.5): 12479.81
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3705.78
ACD/KOC (pH 7.4): 12479.42
Polar Surface Area: 178 Å2
Polarizability: 87.7±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 657.9±5.0 cm3

Click to predict properties on the Chemicalize site


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