ChemSpider 2D Image | Actinorhodin | C32H26O14

Actinorhodin

  • Molecular FormulaC32H26O14
  • Average mass634.540 Da
  • Monoisotopic mass634.132263 Da
  • ChemSpider ID16735642
  • 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',5,5',10,10'-octahydro-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-, (1R,1'R,3S,3'S)-
[8,8'-Bi-1H-naphtho[2,3-c]pyran]-3,3'-diacetic acid, 3,3',4,4',5,5',10,10'-octahydro-6,6',9,9'-tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-, (1R,1'R,3S,3'S)- [ACD/Index Name]
1397-77-9 [RN]
2,2'-((1R,1'R,3S,3'S)-6,6',9,9'-Tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-binaphtho[2,3-c]pyran-3,3'-diyl)diacetic Acid
2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-Tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromen-3,3'-diyl]diessigsäure [German] [ACD/IUPAC Name]
2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-Tetrahydroxy-1,1'-dimethyl-5,5',10,10'-tetraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromene-3,3'-diyl]diacetic acid [ACD/IUPAC Name]
Acide 2,2'-[(1R,1'R,3S,3'S)-6,6',9,9'-tétrahydroxy-1,1'-diméthyl-5,5',10,10'-tétraoxo-3,3',4,4',5,5',10,10'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromène-3,3'-diyl]diacétique [French] [ACD/IUPAC Name]
Actinorhodin [Wiki]
Actinorhodine
UNII-G4HH387T6Z

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1115.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 171.9±3.0 kJ/mol
Flash Point: 363.6±27.8 °C
Index of Refraction: 1.758
Molar Refractivity: 148.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.04
ACD/LogD (pH 7.4): -2.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 242 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 111.6±5.0 dyne/cm
Molar Volume: 360.7±5.0 cm3

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