ChemSpider 2D Image | 1-C-{(2S,4R,5R)-5-[(1E,3E,5R)-6-{(2R,5R)-5-[(1S,3R,5S)-3-{(2R,5R)-5-[(S)-{(2S,5S,7S)-7-[(1R)-1-Carboxyethyl]-1,6-dioxaspiro[4.5]dec-2-yl}(hydroxy)methyl]-5-methyl-3-oxotetrahydro-2-furanyl}-5-methyl-2 ,8-dioxabicyclo[3.2.1]oct-1-yl]-2-methyltetrahydro-2-furanyl}-3,5-dimethyl-1,3-hexadien-1-yl]-4-hydroxytetrahydro-2-furanyl}-3,4-dideoxy-3-methyl-beta-D-erythro-pentopyranose | C47H72O15

1-C-{(2S,4R,5R)-5-[(1E,3E,5R)-6-{(2R,5R)-5-[(1S,3R,5S)-3-{(2R,5R)-5-[(S)-{(2S,5S,7S)-7-[(1R)-1-Carboxyethyl]-1,6-dioxaspiro[4.5]dec-2-yl}(hydroxy)methyl]-5-methyl-3-oxotetrahydro-2-furanyl}-5-methyl-2 ,8-dioxabicyclo[3.2.1]oct-1-yl]-2-methyltetrahydro-2-furanyl}-3,5-dimethyl-1,3-hexadien-1-yl]-4-hydroxytetrahydro-2-furanyl}-3,4-dideoxy-3-methyl-β-D-erythro-pentopyranose

  • Molecular FormulaC47H72O15
  • Average mass877.066 Da
  • Monoisotopic mass876.487122 Da
  • ChemSpider ID9018617

  • 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

1-C-{(2S,4R,5R)-5-[(1E,3E,5R)-6-{(2R,5R)-5-[(1S,3R,5S)-3-{(2R,5R)-5-[(S)-{(2S,5S,7S)-7-[(1R)-1-Carboxyethyl]-1,6-dioxaspiro[4.5]dec-2-yl}(hydroxy)methyl]-5-methyl-3-oxotetrahydro-2-furanyl}-5-methyl-2 ;,8-dioxabicyclo[3.2.1]oct-1-yl]-2-methyltetrahydro-2-furanyl}-3,5-dimethyl-1,3-hexadien-1-yl]-4-hydroxytetrahydro-2-furanyl}-3,4-dideoxy-3-methyl-β-D-erythro-pentopyranose [ACD/IUPAC Name]
1-C-{(2S,4R,5R)-5-[(1E,3E,5R)-6-{(2R,5R)-5-[(1S,3R,5S)-3-{(2R,5R)-5-[(S)-{(2S,5S,7S)-7-[(1R)-1-Carboxyethyl]-1,6-dioxaspiro[4.5]dec-2-yl}(hydroxy)methyl]-5-methyl-3-oxotetrahydro-2-furanyl}-5-methyl-2 ;,8-dioxabicyclo[3.2.1]oct-1-yl]-2-methyltetrahydro-2-furanyl}-3,5-dimethyl-1,3-hexadien-1-yl]-4-hydroxytetrahydro-2-furanyl}-3,4-didesoxy-3-methyl-β-D-erythro-pentopyranose [German] [ACD/IUPAC Name]
1-C-{(2S,4R,5R)-5-[(1E,3E,5R)-6-{(2R,5R)-5-[(1S,3R,5S)-3-{(2R,5R)-5-[(S)-{(2S,5S,7S)-7-[(1R)-1-Carboxyéthyl]-1,6-dioxaspiro[4.5]déc-2-yl}(hydroxy)méthyl]-5-méthyl-3-oxotétrahydro-2-furanyl}-5-méthyl-2 ;,8-dioxabicyclo[3.2.1]oct-1-yl]-2-méthyltétrahydro-2-furanyl}-3,5-diméthyl-1,3-hexadién-1-yl]-4-hydroxytétrahydro-2-furanyl}-3,4-didésoxy-3-méthyl-β-D-érythro-pentopyranose [French] [ACD/IUPAC Name]
7-epi-pectenotoxin-2 seco acid

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: 1.590
Molar Refractivity: 224.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 39.35
ACD/KOC (pH 5.5): 225.56
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.62
Polar Surface Area: 209 Å2
Polarizability: 89.0±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 665.0±5.0 cm3

Click to predict properties on the Chemicalize site


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