ChemSpider 2D Image | (2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-Hydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2E)-3-phenyl-2-propenoyl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-6-methyl-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S, 26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0~3,8~]hexacos-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydr o-2H-pyran-3-yl decanoate | C70H112O25

(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-Hydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2E)-3-phenyl-2-propenoyl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-6-methyl-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S, 26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacos-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydr o-2H-pyran-3-yl decanoate

  • Molecular FormulaC70H112O25
  • Average mass1353.623 Da
  • Monoisotopic mass1352.749268 Da
  • ChemSpider ID26346848

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 27 of 27 defined stereocentres

More details:

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

(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-Hydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2E)-3-phenyl-2-propenoyl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-6-methyl-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S, ;26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacos-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydr o-2H-pyran-3-yl decanoate [ACD/IUPAC Name]
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-Hydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-4-{[(2E)-3-phenyl-2-propenoyl]oxy}tetrahydro-2H-pyran-2-yl]oxy}-6-methyl-2-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S, ;26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacos-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydr o-2H-pyran-3-yl-decanoat [German] [ACD/IUPAC Name]
1100362-75-1 [RN]
Décanoate de (2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-3-hydroxy-6-méthyl-5-{[(2S)-2-méthylbutanoyl]oxy}-4-{[(2E)-3-phényl-2-propenoyl]oxy}tétrahydro-2H-pyran-2-yl]oxy}-6-méthyl-2-{[(1S,3R,4S,5R,6R,8R,10S ;,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-diméthyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacos-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl] oxy}tétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]
(11S)-jalapinolic acid 11-O-α-L-rhamnopyranosyl-(1->3)-O-[3-O-(trans-cinnamoyl)-4-O-(2S-methylbutanoyl)-α-L-rhamnopyranosyl-(1->;4)]-O-[2-O-n-decanoyl]-α-L-rhamnopyranosyl-(1->4)-α-L-rhamnopyranosyl-(1->2)-O-β-D-fucopyranoside-(1,3''-lactone)
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1773739/
pescaprein XXIII
  • Miscellaneous

    • Chemical Class:

      A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of <ital>Ipomoea pes-caprae</ital>, it has been found to exhibit potential inhibitory effec t against multidrug resistance in the human breast cancer cell line. ChEBI CHEBI:67853
      A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effec; t against m ultidrug resistance in the human breast cancer cell line. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:67853
      A resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against mul tidrug resistance in the human breast cancer cell line. ChEBI CHEBI:67853

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1203.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 187.1±3.0 kJ/mol
Flash Point: 305.1±27.8 °C
Index of Refraction: 1.562
Molar Refractivity: 345.8±0.4 cm3
#H bond acceptors: 25
#H bond donors: 7
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 4
ACD/LogP: 17.34
ACD/LogD (pH 5.5): 13.18
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.18
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 339 Å2
Polarizability: 137.1±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 1065.6±5.0 cm3

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