ChemSpider 2D Image | (1R,2R,3R,4R,10S,11R)-4-[(2S,3S)-3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-3,11-bis(4-hydroxyphenyl)hexacyclo[8.7.6.1~2,5~.0~9,24~.0~12,17~.0~18,23~]tetracos a-5(24),6,8,12,14,16,18,20,22-nonaene-6,8,14,19,21-pentol | C56H42O12

(1R,2R,3R,4R,10S,11R)-4-[(2S,3S)-3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-3,11-bis(4-hydroxyphenyl)hexacyclo[8.7.6.12,5.09,24.012,17.018,23]tetracos a-5(24),6,8,12,14,16,18,20,22-nonaene-6,8,14,19,21-pentol

  • Molecular FormulaC56H42O12
  • Average mass906.925 Da
  • Monoisotopic mass906.267639 Da
  • ChemSpider ID9695607

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,2R,3R,4R,10S,11R)-4-[(2S,3S)-3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-3,11-bis(4-hydroxyphenyl)hexacyclo[8.7.6.12,5.09,24.012,17.018,23]tetracos a-5(24),6,8,12,14,16,18,20,22-nonaen-6,8,14,19,21-pentol [German] [ACD/IUPAC Name]
(1R,2R,3R,4R,10S,11R)-4-[(2S,3S)-3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-3,11-bis(4-hydroxyphenyl)hexacyclo[8.7.6.12,5.09,24.012,17.018,23]tetracos a-5(24),6,8,12,14,16,18,20,22-nonaene-6,8,14,19,21-pentol [ACD/IUPAC Name]
(1R,2R,3R,4R,10S,11R)-4-[(2S,3S)-3-(3,5-Dihydroxyphényl)-6-hydroxy-2-(4-hydroxyphényl)-2,3-dihydro-1-benzofuran-4-yl]-3,11-bis(4-hydroxyphényl)hexacyclo[8.7.6.12,5.09,24.012,17.018,23]tétracos a-5(24),6,8,12,14,16,18,20,22-nonaène-6,8,14,19,21-pentol [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.798
Molar Refractivity: 249.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 11
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 4
ACD/LogP: 7.30
ACD/LogD (pH 5.5): 7.14
ACD/BCF (pH 5.5): 155874.39
ACD/KOC (pH 5.5): 181247.95
ACD/LogD (pH 7.4): 7.13
ACD/BCF (pH 7.4): 154472.91
ACD/KOC (pH 7.4): 179618.33
Polar Surface Area: 232 Å2
Polarizability: 99.0±0.5 10-24cm3
Surface Tension: 89.1±3.0 dyne/cm
Molar Volume: 585.6±3.0 cm3

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