ChemSpider 2D Image | Ergochrome AA | C32H30O14

Ergochrome AA

  • Molecular FormulaC32H30O14
  • Average mass638.572 Da
  • Monoisotopic mass638.163574 Da
  • ChemSpider ID16736171

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(5S,5'S,6R,6'R,10aS,10a'S)-1,1',5,5',8,8'-Hexahydroxy-6,6'-diméthyl-9,9'-dioxo-5,5',6,6',7,7',9,9'-octahydro-10aH,10a'H-2,2'-bixanthène-10a,10a'-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
[3R-[3a,4b,4ab,7(3'R*,4'S*,4'aS*)]]-2,2',3,3',4,4',9,9'-octahydro-1,1',4,4,8,8-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-[7,7'-bi-4aH-xanthene]-4a,4'a-dicarboxylic Acid Dimethyl Ester
[7,7'-Bi-3H-xanthene]-4a,4'a(4H,4'H)-dicarboxylic acid, 2,2',9,9'-tetrahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-, dimethyl ester, (3R,3'R,4S,4'S,4aS,4a'S)- [ACD/Index Name]
35287-72-0 [RN]
Dimethyl (5S,5'S,6R,6'R,10aS,10a'S)-1,1',5,5',8,8'-hexahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',6,6',7,7',9,9'-octahydro-10aH,10a'H-2,2'-bixanthene-10a,10a'-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(5S,5'S,6R,6'R,10aS,10a'S)-1,1',5,5',8,8'-hexahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',6,6',7,7',9,9'-octahydro-10aH,10a'H-2,2'-bixanthen-10a,10a'-dicarboxylat [German] [ACD/IUPAC Name]
Ergochrome AA
secalonic acid A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL500027/

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

PFL7XJ35SC [DBID]
UNII:PFL7XJ35SC [DBID]
UNII-PFL7XJ35SC [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 869.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.4±3.0 kJ/mol
Flash Point: 281.7±27.8 °C
Index of Refraction: 1.726
Molar Refractivity: 151.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 8.21
ACD/KOC (pH 5.5): 50.86
ACD/LogD (pH 7.4): -0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 227 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 98.3±5.0 dyne/cm
Molar Volume: 380.8±5.0 cm3

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