ChemSpider 2D Image | (1R,2R,11R,13R,14S,15S,16R,28S)-8,11,14,23,25,28-Hexahydroxy-6,21-dimethoxyoctacyclo[14.11.1.0~2,11~.0~2,15~.0~4,9~.0~13,17~.0~17,26~.0~19,24~]octacosa-4,6,8,19,21,23,25-heptaene-3,10,12,18,27-pentone | C30H22O13

(1R,2R,11R,13R,14S,15S,16R,28S)-8,11,14,23,25,28-Hexahydroxy-6,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23,25-heptaene-3,10,12,18,27-pentone

  • Molecular FormulaC30H22O13
  • Average mass590.488 Da
  • Monoisotopic mass590.106018 Da
  • ChemSpider ID8968838

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(1R,2R,11R,13R,14S,15S,16R,28S)-8,11,14,23,25,28-Hexahydroxy-6,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23,25-heptaen-3,10,12,18,27-penton [German] [ACD/IUPAC Name]
(1R,2R,11R,13R,14S,15S,16R,28S)-8,11,14,23,25,28-Hexahydroxy-6,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23,25-heptaene-3,10,12,18,27-pentone [ACD/IUPAC Name]
(1R,2R,11R,13R,14S,15S,16R,28S)-8,11,14,23,25,28-Hexahydroxy-6,21-diméthoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4,6,8,19,21,23,25-heptaène-3,10,12,18,27-pentone [French] [ACD/IUPAC Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 1076.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 165.4±3.0 kJ/mol
Flash Point: 360.2±27.8 °C
Index of Refraction: 1.842
Molar Refractivity: 135.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 4
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 109.52
ACD/KOC (pH 5.5): 365.95
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 225 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 133.9±5.0 dyne/cm
Molar Volume: 304.7±5.0 cm3

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