ChemSpider 2D Image | (4R,5R)-8,20-Dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.0~4,13~.0~6,11~]icosa-6,8,10,12-tetraen-19-yl 6-O-acetyl-D-erythro-hexo pyranoside | C35H40O19

(4R,5R)-8,20-Dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl 6-O-acetyl-D-erythro-hexo pyranoside

  • Molecular FormulaC35H40O19
  • Average mass764.681 Da
  • Monoisotopic mass764.216370 Da
  • ChemSpider ID28285466

  • defined stereocentres - 4 of 11 defined stereocentres

More details:

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(4R,5R)-8,20-Dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl 6-O-acetyl-D-erythro-hexo
 pyranoside [ACD/IUPAC Name]
(4R,5R)-8,20-Dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl-6-O-acetyl-D-erythro-hexo
 pyranosid [German] [ACD/IUPAC Name]
3,6-Methanonaphtho[2,3-i][1,4,7]trioxacycloundecin-1,9-dione, 4-[(6-O-acetyl-D-erythro-hexopyranosyl)oxy]-3,4,6,7,15,15a-hexahydro-13,16-dihydroxy-15-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)-12,1 4-dimethoxy-, (15R,15aR)- [ACD/Index Name]
6-O-Acétyl-D-érythro-hexopyranoside de (4R,5R)-8,20-dihydroxy-5-(4-hydroxy-3-méthoxyphényl)-19-(hydroxyméthyl)-7,9-diméthoxy-3,14-dioxo-2,15,18-trioxatétracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-
 tétraén-19-yle [French] [ACD/IUPAC Name]
trigonotin A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1041.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 159.5±3.0 kJ/mol
Flash Point: 325.1±27.8 °C
Index of Refraction: 1.674
Molar Refractivity: 176.0±0.4 cm3
#H bond acceptors: 19
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.40
ACD/KOC (pH 5.5): 65.15
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.37
ACD/KOC (pH 7.4): 64.42
Polar Surface Area: 276 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 90.8±5.0 dyne/cm
Molar Volume: 469.0±5.0 cm3

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