ChemSpider 2D Image | pedunculagin | C34H24O22

pedunculagin

  • Molecular FormulaC34H24O22
  • Average mass784.541 Da
  • Monoisotopic mass784.075928 Da
  • ChemSpider ID391045
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(10aR,12aR,25aR,25bS)-2,3,4,5,6,7,11,17,18,19,20,21,22-Tridecahydroxy-10a,11,12a,13,25a,25b-hexahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-9,15,2 4,27-tetron [German] [ACD/IUPAC Name]
(10aR,12aR,25aR,25bS)-2,3,4,5,6,7,11,17,18,19,20,21,22-Tridecahydroxy-10a,11,12a,13,25a,25b-hexahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecine-9,15, 24,27-tetrone [ACD/IUPAC Name]
(10aR,12aR,25aR,25bS)-2,3,4,5,6,7,11,17,18,19,20,21,22-Tridécahydroxy-10a,11,12a,13,25a,25b-hexahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxécino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundécine-9,15, 24,27-tétrone [French] [ACD/IUPAC Name]
Dibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-9,15,24,27-tetrone, 10a,11,12a,13,25a,25b-hexahydro-2,3,4,5,6,7,11,17,18,19,20,21,22-tridecahydroxy-, (10aR ,12aR,25aR,25bS)- [ACD/Index Name]
pedunculagin
(10aR,12aR,25aR,25bS)-2,3,4,5,6,7,11,17,18,19,20,21,22-tridecahydroxy-10a,11,12a,13,25a,25b-hexahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecine-9,15,24,27-tetrone
(1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaene-4,17,25,38-tetrone
7045-42-3 [RN]
dibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-9,15,24,27-tetrone, 10a,11,12a,13,25a,25b-hexahydro-2,3,4,5,6,7,11,17,18,19,20,21,22-tridecahydroxy-, (10aR,12aR,25aR,25bS)-
α-D-GLUCOPYRANOSE, CYCLIC 2,3:4,6-BIS(4,4',5,5',6,6'-HEXAHYDROXY(1,1'-BIPHENYL)-2,2'-DICARBOXYLATE)

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

C10236 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 1578.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 257.6±3.0 kJ/mol
Flash Point: 487.9±27.8 °C
Index of Refraction: 1.791
Molar Refractivity: 173.3±0.3 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 3
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.27
ACD/KOC (pH 5.5): 183.75
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 4.40
ACD/KOC (pH 7.4): 78.83
Polar Surface Area: 377 Å2
Polarizability: 68.7±0.5 10-24cm3
Surface Tension: 116.4±3.0 dyne/cm
Molar Volume: 408.6±3.0 cm3

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