ChemSpider 2D Image | Actinorhodin | C32H26O14

Actinorhodin

  • Molecular FormulaC32H26O14
  • Average mass634.540 Da
  • Monoisotopic mass634.132263 Da
  • ChemSpider ID4444468

  • 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-, (1R,1'R,3S,3'S)- [ACD/Index Name]
1397-77-9 [RN]
2,2'-[(1R,1'R,3S,3'S)-5,5',10,10'-Tetrahydroxy-1,1'-dimethyl-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]diessigsäure [German] [ACD/IUPAC Name]
2,2'-[(1R,1'R,3S,3'S)-5,5',10,10'-Tetrahydroxy-1,1'-dimethyl-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]diacetic acid [ACD/IUPAC Name]
Acide 2,2'-[(1R,1'R,3S,3'S)-5,5',10,10'-tétrahydroxy-1,1'-diméthyl-6,6',9,9'-tétraoxo-3,3',4,4',6,6',9,9'-octahydro-1H,1'H-8,8'-bibenzo[g]isochromène-3,3'-diyl]diacétique [French] [ACD/IUPAC Name]
Actinorhodin [Wiki]
Actinorhodine
[3'-carboxymethyl-5,5',10,10'-tetrahydroxy-1,1'-dimethyl-6,6',9,9'-tetraoxo-3,3',4,4'6,6'9,9'-octahydro-1H,1'H-8,8'-bi(benzo[g]isochromen)-3-yl]acetic acid
[8,8'-Bi-1H-naphtho[2,3-c]pyran]-3,3'-diaceticacid,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)-
2,2'-[(1R,1'R,3S,3'S)-5,5',10,10'-tetrahydroxy-1,1'-dimethyl-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]diacetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C06691 [DBID]
CHEBI:2448 [DBID]

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

Density: 1.6±0.1 g/cm3
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: 1.700
Molar Refractivity: 150.1±0.3 cm3
#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: 242 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 84.0±3.0 dyne/cm
Molar Volume: 388.6±3.0 cm3

Click to predict properties on the Chemicalize site


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