ChemSpider 2D Image | Methyl (1R,7S,13S,23S)-11,16,18,23-tetrahydroxy-7-[(1S)-1-hydroxy-4-methoxy-4-oxobutyl]-20-methyl-9,14-dioxo-6-oxahexacyclo[11.10.2.0~1,15~.0~3,12~.0~5,10~.0~17,22~]pentacosa-3(12),4,10,15,17,19,21,24 -octaene-7-carboxylate | C32H30O12

Methyl (1R,7S,13S,23S)-11,16,18,23-tetrahydroxy-7-[(1S)-1-hydroxy-4-methoxy-4-oxobutyl]-20-methyl-9,14-dioxo-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3(12),4,10,15,17,19,21,24 -octaene-7-carboxylate

  • Molecular FormulaC32H30O12
  • Average mass606.573 Da
  • Monoisotopic mass606.173706 Da
  • ChemSpider ID78442185

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,7S,13S,23S)-11,16,18,23-Tétrahydroxy-7-[(1S)-1-hydroxy-4-méthoxy-4-oxobutyl]-20-méthyl-9,14-dioxo-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3(12),4,10,15,17,19,21,24-octaèn e-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-6,13a-Ethenonaphtho[2'',3'':4',5']cyclohepta[1',2':4,5]benzo[1,2-b]pyran-2-butanoic acid, 3,4,6,7,13,14-hexahydro-γ,5,8,9,13-pentahydroxy-2-(methoxycarbonyl)-11-methyl-4,7-dioxo-, methyl ester, (γS,2S,6S,13S,13aR)- [ACD/Index Name]
Methyl (1R,7S,13S,23S)-11,16,18,23-tetrahydroxy-7-[(1S)-1-hydroxy-4-methoxy-4-oxobutyl]-20-methyl-9,14-dioxo-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3(12),4,10,15,17,19,21,24
 -octaene-7-carboxylate [ACD/IUPAC Name]
Methyl-(1R,7S,13S,23S)-11,16,18,23-tetrahydroxy-7-[(1S)-1-hydroxy-4-methoxy-4-oxobutyl]-20-methyl-9,14-dioxo-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3(12),4,10,15,17,19,21,24
 -octaen-7-carboxylat [German] [ACD/IUPAC Name]
Xanthoquinodin A8

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

Density: 1.6±0.1 g/cm3
Boiling Point: 790.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.6±3.0 kJ/mol
Flash Point: 256.2±26.4 °C
Index of Refraction: 1.718
Molar Refractivity: 148.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 26.66
ACD/KOC (pH 5.5): 146.75
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 197 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 92.6±5.0 dyne/cm
Molar Volume: 376.9±5.0 cm3

Click to predict properties on the Chemicalize site


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