ChemSpider 2D Image | Casuarictin | C41H28O26

Casuarictin

  • Molecular FormulaC41H28O26
  • Average mass936.645 Da
  • Monoisotopic mass936.086853 Da
  • ChemSpider ID66302

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(10aR,11S,12aR,25aR,25bS)-2,3,4,5,6,7,17,18,19,20,21,22-Dodecahydroxy-9,15,24,27-tetraoxo-9,10a,11,12a,13,15,24,25a,25b,27-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2- b][1,5]dioxacycloundecin-11-yl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(10aR,11S,12aR,25aR,25bS)-2,3,4,5,6,7,17,18,19,20,21,22-Dodecahydroxy-9,15,24,27-tetraoxo-9,10a,11,12a,13,15,24,25a,25b,27-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2- b][1,5]dioxacycloundecin-11-yl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
1(β)-O-Galloylpedunculagin
3,4,5-Trihydroxybenzoate de (10aR,11S,12aR,25aR,25bS)-2,3,4,5,6,7,17,18,19,20,21,22-dodécahydroxy-9,15,24,27-tétraoxo-9,10a,11,12a,13,15,24,25a,25b,27-décahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dio xécino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundécin-11-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (10aR,11S,12aR,25aR,25bS)-9,10a,11,12a,13,15,24,25a,25b,27-decahydro-2,3,4,5,6,7,17,18,19,20,21,22-dodecahydroxy-9,15,24,27-tetraoxodibenzo[g,i]dibenzo[6',7':8',9'][1, 4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-11-yl ester [ACD/Index Name]
Casuarictin [Wiki]
Cuspinin
Roxbin B
(10aR,11S,12aR,25aR,25bS)-2,3,4,5,6,7,17,18,19,20,21,22-dodecahydroxy-9,15,24,27-tetraoxo-9,10a,11,12a,13,15,24,25a,25b,27-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-11-yl 3,4,5-trihydroxybenzoate
(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5(10),6,8,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-20-yl 3,4,5-trihydroxybenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS070906 [DBID]
AIDS-070906 [DBID]
C10212 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 1662.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 272.0±3.0 kJ/mol
Flash Point: 495.4±27.8 °C
Index of Refraction: 1.962
Molar Refractivity: 204.2±0.4 cm3
#H bond acceptors: 26
#H bond donors: 15
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.44
ACD/KOC (pH 5.5): 1623.25
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 87.25
ACD/KOC (pH 7.4): 657.42
Polar Surface Area: 444 Å2
Polarizability: 81.0±0.5 10-24cm3
Surface Tension: 217.7±5.0 dyne/cm
Molar Volume: 419.2±5.0 cm3

Click to predict properties on the Chemicalize site


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