ChemSpider 2D Image | Selligueain A | C45H36O15

Selligueain A

  • Molecular FormulaC45H36O15
  • Average mass816.758 Da
  • Monoisotopic mass816.205444 Da
  • ChemSpider ID117326

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1S,5R,6R,7S,13R)-5,13-Bis(4-hydroxyphenyl)-7-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,1 9-hexaen-6,9,17,19,21-pentol [German] [ACD/IUPAC Name]
(1S,5R,6R,7S,13R)-5,13-Bis(4-hydroxyphenyl)-7-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,1 9-hexaene-6,9,17,19,21-pentol [ACD/IUPAC Name]
(1S,5R,6R,7S,13R)-5,13-Bis(4-hydroxyphényl)-7-[(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphényl)-3,4-dihydro-2H-chromén-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]hénicosa-2,8,10,15,17,1 9-hexaène-6,9,17,19,21-pentol [French] [ACD/IUPAC Name]
8,14-Methano-2H,14H-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol, 4-[(2R,3S)-3,4-dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2H-1-benzopyran-8-yl]-3,4-dihydro-2,8-bis(4-hydro xyphenyl)-, (2R,3R,4S,8R,14S)- [ACD/Index Name]
Selligueain A
152378-18-2 [RN]
8,14-Methano-2H,14H-1-benzopyrano(7,8-d)(1,3)benzodioxocin-3,5,11,13,15-pentol, 4-(3,4-dihydro-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2H-1-benzopyran-8-yl)-3,4-dihydro-2,8-bis(4-hydroxyphenyl)-, (2R-(2α,3α,4β(2R*,3S*),8β,14β,15R*))-
Epiafzelechin-(4β-8,2β-0-7)-epiafzelechin-(4β-8)-afzelechin

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.804
Molar Refractivity: 209.3±0.3 cm3
#H bond acceptors: 15
#H bond donors: 11
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 216.14
ACD/KOC (pH 5.5): 1631.04
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 207.72
ACD/KOC (pH 7.4): 1567.56
Polar Surface Area: 259 Å2
Polarizability: 83.0±0.5 10-24cm3
Surface Tension: 100.0±3.0 dyne/cm
Molar Volume: 488.0±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement