ChemSpider 2D Image | (7R,8R)-7-[(14R,15S,19S)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0~5,18~.0~6,11~]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-1,2,3,13,14,15-hexahydroxy-5,11-dioxo-5,8,9,11-tet rahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-8-yl 3,4,5-trihydroxybenzoate | C41H28O26

(7R,8R)-7-[(14R,15S,19S)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-1,2,3,13,14,15-hexahydroxy-5,11-dioxo-5,8,9,11-tet rahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-8-yl 3,4,5-trihydroxybenzoate

  • Molecular FormulaC41H28O26
  • Average mass936.645 Da
  • Monoisotopic mass936.086853 Da
  • ChemSpider ID391030

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(7R,8R)-7-[(14R,15S,19S)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-1,2,3,13,14,15-hexahydroxy-5,11-dioxo-5,8,9,11-tet ; rahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-8-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(7R,8R)-7-[(14R,15S,19S)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-1,2,3,13,14,15-hexahydroxy-5,11-dioxo-5,8,9,11-tet ; rahydro-7H-dibenzo[g,i][1,5]dioxacycloundecin-8-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de (7R,8R)-7-[(14R,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatétracyclo[13.3.1.05,18.06,11]nonadéca-1(18),2,4,6,8,10-hexaén-14-yl]-1,2,3,13,14,15-hexahyd roxy-5,11-dioxo-5,8,9,11-tétrahydro-7H-dibenzo[g,i][1,5]dioxacycloundécin-8-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (7R,8R)-5,8,9,11-tetrahydro-1,2,3,13,14,15-hexahydroxy-5,11-dioxo-7-[(7S,8R,15S)-5,7,8,10-tetrahydro-1,2,3,12,13,14,15-heptahydroxy-5,10-dioxo-4,7-methanodibenzo[f,h][ 1,4]dioxecin-8-yl]-7H-dibenzo[g,i][1,5]dioxacycloundecin-8-yl ester [ACD/Index Name]
79786-01-9 [RN]
casuarinin

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

C10213 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.993
Molar Refractivity: 204.0±0.4 cm3
#H bond acceptors: 26
#H bond donors: 16
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.64
ACD/KOC (pH 5.5): 465.48
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 15.01
ACD/KOC (pH 7.4): 185.62
Polar Surface Area: 455 Å2
Polarizability: 80.9±0.5 10-24cm3
Surface Tension: 234.8±5.0 dyne/cm
Molar Volume: 410.0±5.0 cm3

Click to predict properties on the Chemicalize site


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