ChemSpider 2D Image | Rubellin B | C30H22O10

Rubellin B

  • Molecular FormulaC30H22O10
  • Average mass542.490 Da
  • Monoisotopic mass542.121277 Da
  • ChemSpider ID52085317

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3R,3aS,10S,10aS,19cR)-3,6,10,13,15,18-Hexahydroxy-8-methyl-3,3a,11,19c-tetrahydrobenzo[e]naphtho[2',3':5,6]fluoreno[1,9a-b]oxepin-5,14,19(10H)-trion [German] [ACD/IUPAC Name]
(3R,3aS,10S,10aS,19cR)-3,6,10,13,15,18-Hexahydroxy-8-methyl-3,3a,11,19c-tetrahydrobenzo[e]naphtho[2',3':5,6]fluoreno[1,9a-b]oxepine-5,14,19(10H)-trione [ACD/IUPAC Name]
(3R,3aS,10S,10aS,19cR)-3,6,10,13,15,18-Hexahydroxy-8-méthyl-3,3a,11,19c-tétrahydrobenzo[e]naphto[2',3':5,6]fluoréno[1,9a-b]oxépine-5,14,19(10H)-trione [French] [ACD/IUPAC Name]
102349-31-5 [RN]
Benzo[e]naphtho[2',3':5,6]fluoreno[1,9a-b]oxepin-5,14,19(10H)-trione, 3,3a,11,19c-tetrahydro-3,6,10,13,15,18-hexahydroxy-8-methyl-, (3R,3aS,10S,10aS,19cR)- [ACD/Index Name]
Rubellin B

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

88B20HYO95 [DBID]
UNII:88B20HYO95 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 928.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.4±3.0 kJ/mol
Flash Point: 314.0±27.8 °C
Index of Refraction: 1.851
Molar Refractivity: 134.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 4
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 11704.29
ACD/KOC (pH 5.5): 27133.39
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 416.90
ACD/KOC (pH 7.4): 966.49
Polar Surface Area: 182 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 126.6±5.0 dyne/cm
Molar Volume: 301.1±5.0 cm3

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