ChemSpider 2D Image | 2,2'-[(1R,1'R,3S,3'S)-5,5',10-Trihydroxy-1,1'-dimethyl-10'-oxido-6,6',9,9'-tetraoxo-3,3',4,4',6,6',9,9'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetate | C32H23O14

2,2'-[(1R,1'R,3S,3'S)-5,5',10-Trihydroxy-1,1'-dimethyl-10'-oxido-6,6',9,9'-tetraoxo-3,3',4,4',6,6',9,9'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetate

  • Molecular FormulaC32H23O14
  • Average mass631.518 Da
  • Monoisotopic mass631.110413 Da
  • ChemSpider ID58164145

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[8,8'-Bi-1H-naphtho[2,3-c]pyran]-3,3'-diacetic acid, 3,3',4,4',6,6',9,9'-octahydro-5,5',10,10'-tetrahydroxy-1,1'-dimethyl-6,6',9,9'-tetraoxo-, ion(3-), (1R,1'R,3S,3'S)- [ACD/Index Name]
2,2'-[(1R,1'R,3S,3'S)-5,5',10-Trihydroxy-1,1'-dimethyl-10'-oxido-6,6',9,9'-tetraoxo-3,3',4,4',6,6',9,9'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromen-3,3'-diyl]diacetat [German] [ACD/IUPAC Name]
2,2'-[(1R,1'R,3S,3'S)-5,5',10-Trihydroxy-1,1'-dimethyl-10'-oxido-6,6',9,9'-tetraoxo-3,3',4,4',6,6',9,9'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetate [ACD/IUPAC Name]
2,2'-[(1R,1'R,3S,3'S)-5,5',10-Trihydroxy-1,1'-diméthyl-6,6',9,9'-tétraoxo-10'-oxydo-3,3',4,4',6,6',9,9'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromène-3,3'-diyl]diacétate [French] [ACD/IUPAC Name]
2,2'-[(1R,1'R,3S,3'S)-5,5',10-trihydroxy-1,1'-dimethyl-10'-oxido-6,6',9,9'-tetraoxo[3,3',4,4',6,6',9,9'-octahydro-1H,1'H-8,8'-binaphtho[2,3-c]pyran]-3,3'-diyl]diacetate
Actinorhodin [Wiki]
actinorhodin(3-)
  • Miscellaneous

    • Chemical Class:

      A dicarboxylic acid anion obtained by deprotonation of the carboxy groups as well as the 10'-hydroxy group of actinorhodin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI CHEBI:91020

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

Density:
Boiling Point: 918.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.9±3.0 kJ/mol
Flash Point: 299.9±27.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.63
ACD/LogD (pH 7.4): -2.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 251 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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