ChemSpider 2D Image | (4R)-10-[(2R,5S,6S)-5-(Dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]-4,9-dihydroxy-4-methyl-4,5-dihydroanthra[1,2-b]oxepine-2,8,13(3H)-trione | C27H29NO7

(4R)-10-[(2R,5S,6S)-5-(Dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]-4,9-dihydroxy-4-methyl-4,5-dihydroanthra[1,2-b]oxepine-2,8,13(3H)-trione

  • Molecular FormulaC27H29NO7
  • Average mass479.522 Da
  • Monoisotopic mass479.194397 Da
  • ChemSpider ID40256517

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R)-10-[(2R,5S,6S)-5-(Dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]-4,9-dihydroxy-4-methyl-4,5-dihydroanthra[1,2-b]oxepin-2,8,13(3H)-trion [German] [ACD/IUPAC Name]
(4R)-10-[(2R,5S,6S)-5-(Dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl]-4,9-dihydroxy-4-methyl-4,5-dihydroanthra[1,2-b]oxepine-2,8,13(3H)-trione [ACD/IUPAC Name]
(4R)-10-[(2R,5S,6S)-5-(Diméthylamino)-6-méthyltétrahydro-2H-pyran-2-yl]-4,9-dihydroxy-4-méthyl-4,5-dihydroanthra[1,2-b]oxépine-2,8,13(3H)-trione [French] [ACD/IUPAC Name]
Anthra[1,2-b]oxepin-2,8,13(3H)-trione, 10-[(2R,5S,6S)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]-4,5-dihydro-4,9-dihydroxy-4-methyl-, (4R)- [ACD/Index Name]
Monacyclinone D

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

Density: 1.4±0.1 g/cm3
Boiling Point: 672.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.8±3.0 kJ/mol
Flash Point: 360.8±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 125.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.34
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 1.86
ACD/KOC (pH 7.4): 12.02
Polar Surface Area: 113 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 69.9±5.0 dyne/cm
Molar Volume: 341.1±5.0 cm3

Click to predict properties on the Chemicalize site


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