ChemSpider 2D Image | (13S,14R,15R)-13-(4-Benzoyl-3,5-dihydroxyphenoxy)-2,3,4,5,6,7,14,15-octahydroxy-11,11a,13,14,15,15a-hexahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-9,17-dione | C33H26O17

(13S,14R,15R)-13-(4-Benzoyl-3,5-dihydroxyphenoxy)-2,3,4,5,6,7,14,15-octahydroxy-11,11a,13,14,15,15a-hexahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-9,17-dione

  • Molecular FormulaC33H26O17
  • Average mass694.549 Da
  • Monoisotopic mass694.117004 Da
  • ChemSpider ID152995

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(13S,14R,15R)-13-(4-Benzoyl-3,5-dihydroxyphenoxy)-2,3,4,5,6,7,14,15-octahydroxy-11,11a,13,14,15,15a-hexahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-9,17-dion [German] [ACD/IUPAC Name]
(13S,14R,15R)-13-(4-Benzoyl-3,5-dihydroxyphenoxy)-2,3,4,5,6,7,14,15-octahydroxy-11,11a,13,14,15,15a-hexahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-9,17-dione [ACD/IUPAC Name]
(13S,14R,15R)-13-(4-Benzoyl-3,5-dihydroxyphénoxy)-2,3,4,5,6,7,14,15-octahydroxy-11,11a,13,14,15,15a-hexahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundécine-9,17-dione [French] [ACD/IUPAC Name]
Dibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-9,17-dione, 13-(4-benzoyl-3,5-dihydroxyphenoxy)-11,11a,13,14,15,15a-hexahydro-2,3,4,5,6,7,14,15-octahydroxy-, (13S,14R,15R)- [ACD/Index Name]
(1,1'-Biphenyl)-2,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, cyclic 4',6'-ester with (4-β-D-glucopyranosyloxy)-2,6-(dihydroxyphenyl)phenylmethanone, stereoisomer
94530-90-2 [RN]
Guavin B

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1211.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 188.5±3.0 kJ/mol
Flash Point: 388.3±27.8 °C
Index of Refraction: 1.749
Molar Refractivity: 163.5±0.3 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.78
ACD/KOC (pH 5.5): 1023.21
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 11.54
ACD/KOC (pH 7.4): 103.78
Polar Surface Area: 290 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 97.8±3.0 dyne/cm
Molar Volume: 401.9±3.0 cm3

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