ChemSpider 2D Image | (3S,4R,6R,6bS,7S,8R,9S,12S,16aR,16bS)-3,4,6,6b,7,9,16a-Heptahydroxy-12,16b-dimethyltetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolin-8-yl 2-methylbutanoate | C31H51NO9

(3S,4R,6R,6bS,7S,8R,9S,12S,16aR,16bS)-3,4,6,6b,7,9,16a-Heptahydroxy-12,16b-dimethyltetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolin-8-yl 2-methylbutanoate

  • Molecular FormulaC31H51NO9
  • Average mass581.738 Da
  • Monoisotopic mass581.356384 Da
  • ChemSpider ID8296540

  • defined stereocentres - 10 of 17 defined stereocentres

More details:

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

(3S,4R,6R,6bS,7S,8R,9S,12S,16aR,16bS)-3,4,6,6b,7,9,16a-Heptahydroxy-12,16b-dimethyltetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isochinolin-8-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
(3S,4R,6R,6bS,7S,8R,9S,12S,16aR,16bS)-3,4,6,6b,7,9,16a-Heptahydroxy-12,16b-dimethyltetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinolin-8-yl 2-methylbutanoate [ACD/IUPAC Name]
2-Méthylbutanoate de (3S,4R,6R,6bS,7S,8R,9S,12S,16aR,16bS)-3,4,6,6b,7,9,16a-heptahydroxy-12,16b-diméthyltétracosahydrobenzo[4,5]indéno[1,2-h]pyrido[1,2-b]isoquinoléin-8-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (3S,4R,6R,6bS,7S,8R,9S,12S,16aR,16bS)-tetracosahydro-3,4,6,6b,7,9,16a-heptahydroxy-12,16b-dimethylbenzo[7,8]fluoreno[2,1-b]quinolizin-8-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 703.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.6±6.0 kJ/mol
Flash Point: 378.9±32.9 °C
Index of Refraction: 1.626
Molar Refractivity: 149.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.24
Polar Surface Area: 171 Å2
Polarizability: 59.3±0.5 10-24cm3
Surface Tension: 71.2±5.0 dyne/cm
Molar Volume: 422.2±5.0 cm3

Click to predict properties on the Chemicalize site


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