ChemSpider 2D Image | (1R,2R,20R,42S,46S)-46-[(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3
.1~38,42~.0~2,20~.0~5,10~.0~11,16~.0~23,28~.0~33,45~.0~34,39~]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-4,17,22,40,44-pentone | C56H38O31

(1R,2R,20R,42S,46S)-46-[(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3 .138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-4,17,22,40,44-pentone

  • Molecular FormulaC56H38O31
  • Average mass1206.882 Da
  • Monoisotopic mass1206.139648 Da
  • ChemSpider ID10258694
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1R,2R,20R,42S,46S)-46-[(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3 ;.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaen-4,17,22,40,44-penton [German] [ACD/IUPAC Name]
(1R,2R,20R,42S,46S)-46-[(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3 ;.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-4,17,22,40,44-pentone [ACD/IUPAC Name]
(1R,2R,20R,42S,46S)-46-[(2R,3S)-2-(3,4-Dihydroxyphényl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromén-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadécahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3 ;.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatétraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadécaène-4,17,22,40,44-pentone [French] [ACD/IUPAC Name]
(1R,2R,20R,42S,46S)-46-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-4,17,22,40,44-pentone (non-preferred name)
108906-66-7 [RN]
Acutissimin A

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.851
Molar Refractivity: 276.8±0.3 cm3
#H bond acceptors: 31
#H bond donors: 20
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 2.34
ACD/KOC (pH 5.5): 24.28
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 545 Å2
Polarizability: 109.7±0.5 10-24cm3
Surface Tension: 128.2±3.0 dyne/cm
Molar Volume: 619.3±3.0 cm3

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