ChemSpider 2D Image | hibarimicinone | C45H48O21

hibarimicinone

  • Molecular FormulaC45H48O21
  • Average mass924.850 Da
  • Monoisotopic mass924.268799 Da
  • ChemSpider ID28289394
  • defined stereocentres - 13 of 13 defined stereocentres


More details:



Featured data source



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

(2R,5S,6R,7S,8S,9S)-15-[(6aR,7S,8R,9S,10S,10aS)-1,7,8,9,10,10a,12-Heptahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6,6a,7,8,9,10,10a,11-octahydro-2-tetracenyl]-5,6,7,9,12,19-hexahydroxy-16-methoxy-4-propyl ;-3-oxapentacyclo[9.8.0.02,8.04,9.013,18]nonadeca-1(11),12,15,18-tetraen-10,14,17-trion [German] [ACD/IUPAC Name]
(2R,5S,6R,7S,8S,9S)-15-[(6aR,7S,8R,9S,10S,10aS)-1,7,8,9,10,10a,12-Heptahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6,6a,7,8,9,10,10a,11-octahydro-2-tetracenyl]-5,6,7,9,12,19-hexahydroxy-16-methoxy-4-propyl ;-3-oxapentacyclo[9.8.0.02,8.04,9.013,18]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione [ACD/IUPAC Name]
(2R,5S,6R,7S,8S,9S)-15-[(6aR,7S,8R,9S,10S,10aS)-1,7,8,9,10,10a,12-Heptahydroxy-3,4-diméthoxy-11-oxo-10-propyl-6,6a,7,8,9,10,10a,11-octahydro-2-tétracényl]-5,6,7,9,12,19-hexahydroxy-16-méthoxy-4-propyl ;-3-oxapentacyclo[9.8.0.02,8.04,9.013,18]nonadéca-1(11),12,15,18-tétraène-10,14,17-trione [French] [ACD/IUPAC Name]
1,5-Epoxynaphthacene-7,10,12(2H)-trione, 1,3,4,4a,5,12a-hexahydro-2,3,4,6,11,12a-hexahydroxy-8-methoxy-9-[(6aR,7S,8R,9S,10S,10aS)-6,6a,7,8,9,10,10a,11-octahydro-1,7,8,9,10,10a,12-heptahydroxy-3,4-dime thoxy-11-oxo-10-propyl-2-naphthacenyl]-1-propyl-, (2S,3R,4S,4aS,5R,12aS)- [ACD/Index Name]
hibarimicinone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.803
Molar Refractivity: 217.7±0.4 cm3
#H bond acceptors: 21
#H bond donors: 13
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 5.38
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 368 Å2
Polarizability: 86.3±0.5 10-24cm3
Surface Tension: 131.1±5.0 dyne/cm
Molar Volume: 507.7±5.0 cm3

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