ChemSpider 2D Image | (1R,2S,4aR,12aR)-3-Acetyl-4a-{[(2S,5S,6S)-5-glycoloyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1,2,6,7-tetrahydroxy-2,4a,12,12a-tetrahydro-5(1H)-tetracenone | C28H30O11

(1R,2S,4aR,12aR)-3-Acetyl-4a-{[(2S,5S,6S)-5-glycoloyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1,2,6,7-tetrahydroxy-2,4a,12,12a-tetrahydro-5(1H)-tetracenone

  • Molecular FormulaC28H30O11
  • Average mass542.531 Da
  • Monoisotopic mass542.178833 Da
  • ChemSpider ID88785

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2S,4aR,12aR)-3-Acétyl-1,2,6,7-tétrahydroxy-4a-{[(2S,5S,6S)-5-hydroxy-5-(2-hydroxyacétyl)-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-2,4a,12,12a-tétrahydro-5(1H)-tétracénone [French] [ACD/IUPAC Name]
(1R,2S,4aR,12aR)-3-Acetyl-2,4a,12,12a-tetrahydro-1,2,6,7-tetrahydroxy-4a-[[(2S,5S,6S)-tetrahydro-5-hydroxy-5-(2-hydroxyacetyl)-6-methyl-2H-pyran-2-yl]oxy]-5(1H)-naphthacenone
(1R,2S,4aR,12aR)-3-Acetyl-4a-{[(2S,5S,6S)-5-glycoloyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1,2,6,7-tetrahydroxy-2,4a,12,12a-tetrahydro-5(1H)-tetracenon [German] [ACD/IUPAC Name]
(1R,2S,4aR,12aR)-3-Acetyl-4a-{[(2S,5S,6S)-5-glycoloyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-1,2,6,7-tetrahydroxy-2,4a,12,12a-tetrahydro-5(1H)-tetracenone [ACD/IUPAC Name]
30361-37-6 [RN]
5(1H)-Naphthacenone, 3-acetyl-2,4a,12,12a-tetrahydro-1,2,6,7-tetrahydroxy-4a-[[(2S,5S,6S)-tetrahydro-5-hydroxy-5-(2-hydroxyacetyl)-6-methyl-2H-pyran-2-yl]oxy]-, (1R,2S,4aR,12aR)- [ACD/Index Name]
5(1H)-Naphthacenone, 2,4a,12,12a-tetrahydro-3-acetyl-4a-((tetrahyro-5-hydroxy-5(hydroxyacetyl)-6-methyl-2H-pyran-2-yl)oxy)-1,2,6,7-tetrahydroxy-, (1R-(1-α,2-α,4a-α(2S*,5S*,6S*),12a-α))-
5-18-04-00243 [Beilstein]
Pillaromycin A
Pillaromycin-A

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

BRN 1361138 [DBID]
NSC 102812 [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: 824.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.6±3.0 kJ/mol
Flash Point: 275.2±27.8 °C
Index of Refraction: 1.712
Molar Refractivity: 134.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 5.02
ACD/KOC (pH 5.5): 57.50
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.20
Polar Surface Area: 191 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 92.0±5.0 dyne/cm
Molar Volume: 342.4±5.0 cm3

Click to predict properties on the Chemicalize site


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