ChemSpider 2D Image | {(1S,3S,4S,4aR,16aS)-4,8,9,10,11,12,13-Heptahydroxy-6,15-dioxo-1-[(3,4,5-trihydroxybenzoyl)oxy]-3,4,4a,6,15,16a-hexahydro-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecin-3-yl}methyl 3,4,5-trihydroxybenzoate | C34H26O22

{(1S,3S,4S,4aR,16aS)-4,8,9,10,11,12,13-Heptahydroxy-6,15-dioxo-1-[(3,4,5-trihydroxybenzoyl)oxy]-3,4,4a,6,15,16a-hexahydro-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecin-3-yl}methyl 3,4,5-trihydroxybenzoate

  • Molecular FormulaC34H26O22
  • Average mass786.557 Da
  • Monoisotopic mass786.091553 Da
  • ChemSpider ID59696863

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

{(1S,3S,4S,4aR,16aS)-4,8,9,10,11,12,13-Heptahydroxy-6,15-dioxo-1-[(3,4,5-trihydroxybenzoyl)oxy]-3,4,4a,6,15,16a-hexahydro-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecin-3-yl}methyl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
{(1S,3S,4S,4aR,16aS)-4,8,9,10,11,12,13-Heptahydroxy-6,15-dioxo-1-[(3,4,5-trihydroxybenzoyl)oxy]-3,4,4a,6,15,16a-hexahydro-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecin-3-yl}methyl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de {(1S,3S,4S,4aR,16aS)-4,8,9,10,11,12,13-heptahydroxy-6,15-dioxo-1-[(3,4,5-trihydroxybenzoyl)oxy]-3,4,4a,6,15,16a-hexahydro-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxécin-3-yl}mét hyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, [(1S,3S,4S,4aR,16aS)-3,4,4a,6,15,16a-hexahydro-4,8,9,10,11,12,13-heptahydroxy-6,15-dioxo-1-[(3,4,5-trihydroxybenzoyl)oxy]-1H-dibenzo[f,h]pyrano[3,4-b][1,4]dioxecin-3-y l]methyl ester [ACD/Index Name]
(10R,11R,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-13-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,12,16-trioxatetracyclo[16.4.0.0??,?.0???,???]docosa-1(22),2,4,6,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate
82202-99-1 [RN]
Sanguiin H1

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

Density: 2.1±0.1 g/cm3
Boiling Point: 1393.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 221.7±3.0 kJ/mol
Flash Point: 435.0±27.8 °C
Index of Refraction: 1.899
Molar Refractivity: 172.0±0.4 cm3
#H bond acceptors: 22
#H bond donors: 13
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.70
ACD/KOC (pH 5.5): 753.21
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 37.02
ACD/KOC (pH 7.4): 378.39
Polar Surface Area: 377 Å2
Polarizability: 68.2±0.5 10-24cm3
Surface Tension: 190.8±5.0 dyne/cm
Molar Volume: 370.0±5.0 cm3

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