ChemSpider 2D Image | (1R,3R,3aS,4aS,8R,10R,10aS,11aS)-4a,11a,14-Trihydroxy-1,3,8,10-tetramethyl-6,13-dioxo-3,3a,5,6,8,10,10a,11a,12,13-decahydro-1H,4aH-2,4,9,11-tetraoxadibenzo[bc,kl]coronen-7-olate | C30H25O10

(1R,3R,3aS,4aS,8R,10R,10aS,11aS)-4a,11a,14-Trihydroxy-1,3,8,10-tetramethyl-6,13-dioxo-3,3a,5,6,8,10,10a,11a,12,13-decahydro-1H,4aH-2,4,9,11-tetraoxadibenzo[bc,kl]coronen-7-olate

  • Molecular FormulaC30H25O10
  • Average mass545.514 Da
  • Monoisotopic mass545.145325 Da
  • ChemSpider ID31150376

  • Charge - Charge

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3R,3aS,4aS,8R,10R,10aS,11aS)-4a,11a,14-Trihydroxy-1,3,8,10-tetramethyl-6,13-dioxo-3,3a,5,6,8,10,10a,11a,12,13-decahydro-1H,4aH-2,4,9,11-tetraoxadibenzo[bc,kl]coronen-7-olat [German] [ACD/IUPAC Name]
(1R,3R,3aS,4aS,8R,10R,10aS,11aS)-4a,11a,14-Trihydroxy-1,3,8,10-tetramethyl-6,13-dioxo-3,3a,5,6,8,10,10a,11a,12,13-decahydro-1H,4aH-2,4,9,11-tetraoxadibenzo[bc,kl]coronen-7-olate [ACD/IUPAC Name]
(1R,3R,3aS,4aS,8R,10R,10aS,11aS)-4a,11a,14-Trihydroxy-1,3,8,10-tétraméthyl-6,13-dioxo-3,3a,5,6,8,10,10a,11a,12,13-décahydro-1H,4aH-2,4,9,11-tétraoxadibenzo[bc,kl]coronén-7-olate [French] [ACD/IUPAC Name]
6H,13H-Pyrano[5'',4'',3'':1',8'][2]benzopyrano[3',4',5',6':5,10,4]anthra[1,9,8-cdef]pyrano[3,4,5-ij][2]benzopyran-6,13-dione, 1,3,3a,4a,5,8,10,10a,11a,12-decahydro-4a,7,11a,14-tetrahydroxy-1,3,8,10-te tramethyl-, ion(1-), (1R,3R,3aS,4aS,8R,10R,10aS,11aS)- [ACD/Index Name]
Xanthoaphin
xanthoaphin(1-)
  • Miscellaneous

    • Chemical Class:

      A phenolate anion obtained by deprotonation of one of the two phenolic hydroxy groups of xanthoaphin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI CHEBI:77712

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 3
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1813.01
ACD/KOC (pH 5.5): 7462.40
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1045.37
ACD/KOC (pH 7.4): 4302.78
Polar Surface Area: 155 Å2
Polarizability:
Surface Tension:
Molar Volume:

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