ChemSpider 2D Image | Punicacortein B | C27H22O18

Punicacortein B

  • Molecular FormulaC27H22O18
  • Average mass634.453 Da
  • Monoisotopic mass634.080627 Da
  • ChemSpider ID16738326
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2R,3R)-3-[(14S,15S,19S)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate [ACD/IUPAC Name]
(2R,3R)-3-[(14S,15S,19S)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-2,3-dihydroxypropyl-3,4,5-trihydroxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoate de (2R,3R)-3-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatétracyclo[13.3.1.05,18.06,11]nonadéca-1(18),2,4,6,8,10-hexaén-14-yl]-2,3-dihydroxypropyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2,3-dihydroxy-3-[(7S,8S,15S)-5,7,8,10-tetrahydro-1,2,3,12,13,14,15-heptahydroxy-5,10-dioxo-4,7-methanodibenzo[f,h][1,4]dioxecin-8-yl]propyl ester [ACD/Index Name]
Punicacortein B

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

Density: 2.0±0.1 g/cm3
Boiling Point: 1321.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 208.2±3.0 kJ/mol
Flash Point: 430.7±27.8 °C
Index of Refraction: 1.828
Molar Refractivity: 140.7±0.3 cm3
#H bond acceptors: 18
#H bond donors: 12
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 0.51
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): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.92
Polar Surface Area: 322 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 139.0±3.0 dyne/cm
Molar Volume: 320.9±3.0 cm3

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