ChemSpider 2D Image | Arillatose A | C34H40O19

Arillatose A

  • Molecular FormulaC34H40O19
  • Average mass752.670 Da
  • Monoisotopic mass752.216370 Da
  • ChemSpider ID10242677

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,3S,5R,6R,7S,18S,19R,23R,24S,25S,26R)-6,15,24,25,26-Pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.03,7.010,19.012 ,17]heptacosa-10,12,14,16-tetraen-9,20-dion [German] [ACD/IUPAC Name]
(1R,3S,5R,6R,7S,18S,19R,23R,24S,25S,26R)-6,15,24,25,26-Pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.03,7.010,19.012 ,17]heptacosa-10,12,14,16-tetraene-9,20-dione [ACD/IUPAC Name]
(1R,3S,5R,6R,7S,18S,19R,23R,24S,25S,26R)-6,15,24,25,26-Pentahydroxy-18-(4-hydroxy-3,5-diméthoxyphényl)-3,5-bis(hydroxyméthyl)-14,16-diméthoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.03,7.010,19.012 ,17]heptacosa-10,12,14,16-tétraène-9,20-dione [French] [ACD/IUPAC Name]
5,9-Epoxyfuro[2,3-b]naphtho[2,3-f][1,4,9]trioxacyclopentadecin-12,19-dione, 1,2,3a,5,6,7,8,9,10,12a,13,20a-dodecahydro-1,6,7,8,15-pentahydroxy-13-(4-hydroxy-3,5-dimethoxyphenyl)-2,3a-bis(hydroxymethyl )-14,16-dimethoxy-, (1R,2R,3aS,5R,6R,7S,8S,9R,12aR,13S,20aS)- [ACD/Index Name]
Arillatose A

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1061.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.9±3.0 kJ/mol
Flash Point: 333.3±27.8 °C
Index of Refraction: 1.688
Molar Refractivity: 172.8±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.37
ACD/LogD (pH 7.4): 0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.97
Polar Surface Area: 279 Å2
Polarizability: 68.5±0.5 10-24cm3
Surface Tension: 95.9±5.0 dyne/cm
Molar Volume: 453.0±5.0 cm3

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