ChemSpider 2D Image | (2S)-2-Hydroxy-3-[(3R,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-bis(methylene)-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,
9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracont-20-yl]-1-propanaminium | C40H60NO11

(2S)-2-Hydroxy-3-[(3R,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-bis(methylene)-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16, 9.112,16.018,22.029,36.031,35]hentetracont-20-yl]-1-propanaminium

  • Molecular FormulaC40H60NO11
  • Average mass730.904 Da
  • Monoisotopic mass730.416077 Da
  • ChemSpider ID76962738
  • Charge - Charge

    defined stereocentres - 18 of 19 defined stereocentres


More details:






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

(2S)-2-Hydroxy-3-[(3R,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-bis(methylene)-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16, 9.112,16.018,22.029,36.031,35]hentetracont-20-yl]-1-propanaminium [ACD/IUPAC Name]
(2S)-2-Hydroxy-3-[(3R,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylen-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.1 12,16.018,22.029,36.031,35]hentetracont-20-yl]-1-propanaminium [German] [ACD/IUPAC Name]
(2S)-2-Hydroxy-3-[(3R,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-méthoxy-14-méthyl-8,15-diméthylène-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9. 112,16.018,22.029,36.031,35]héntétracont-20-yl]-1-propanaminium [French] [ACD/IUPAC Name]
eribulin cation
eribulin(1+)

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.83
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 2.90
ACD/KOC (pH 7.4): 20.21
Polar Surface Area: 148 Å2
Polarizability:
Surface Tension:
Molar Volume:

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