ChemSpider 2D Image | (3bS,5aS,6aR,10S,10aS,10bS,10cR)-6a-Hydroxy-7,7,10a-trimethyl-4-oxo-3b,5a,6,6a,7,8,9,10,10a,10b,10c,11-dodecahydro-4H-furo[3',2':2,3]phenanthro[10,1-bc]furan-10-yl acetate | C22H28O6

(3bS,5aS,6aR,10S,10aS,10bS,10cR)-6a-Hydroxy-7,7,10a-trimethyl-4-oxo-3b,5a,6,6a,7,8,9,10,10a,10b,10c,11-dodecahydro-4H-furo[3',2':2,3]phenanthro[10,1-bc]furan-10-yl acetate

  • Molecular FormulaC22H28O6
  • Average mass388.454 Da
  • Monoisotopic mass388.188599 Da
  • ChemSpider ID24690199

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3bS,5aS,6aR,10S,10aS,10bS,10cR)-6a-Hydroxy-7,7,10a-trimethyl-4-oxo-3b,5a,6,6a,7,8,9,10,10a,10b,10c,11-dodecahydro-4H-furo[3',2':2,3]phenanthro[10,1-bc]furan-10-yl acetate [ACD/IUPAC Name]
(3bS,5aS,6aR,10S,10aS,10bS,10cR)-6a-Hydroxy-7,7,10a-trimethyl-4-oxo-3b,5a,6,6a,7,8,9,10,10a,10b,10c,11-dodecahydro-4H-furo[3',2':2,3]phenanthro[10,1-bc]furan-10-yl-acetat [German] [ACD/IUPAC Name]
4H-Phenanthro[3,2-b:10,1-b'c']difuran-4-one, 10-(acetyloxy)-3b,5a,6,6a,7,8,9,10,10a,10b,10c,11-dodecahydro-6a-hydroxy-7,7,10a-trimethyl-, (3bS,5aS,6aR,10S,10aS,10bS,10cR)- [ACD/Index Name]
Acétate de (3bS,5aS,6aR,10S,10aS,10bS,10cR)-6a-hydroxy-7,7,10a-triméthyl-4-oxo-3b,5a,6,6a,7,8,9,10,10a,10b,10c,11-dodécahydro-4H-furo[3',2':2,3]phénanthro[10,1-bc]furan-10-yle [French] [ACD/IUPAC Name]
352658-23-2 [RN]
Caesalmin B
casealmin b
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL457149/
MFCD28100603

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

Density: 1.3±0.1 g/cm3
Boiling Point: 520.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 268.7±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 99.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.61
ACD/KOC (pH 5.5): 910.42
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.61
ACD/KOC (pH 7.4): 910.42
Polar Surface Area: 86 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 298.6±5.0 cm3

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