ChemSpider 2D Image | (1R,1'S,5R,6'S,8'S)-8'-Chloro-4-(diethylamino)-5-hydroxy-2',3'-dimethoxy-10'-methyl-10'-azaspiro[cyclopentane-1,7'-tricyclo[4.3.3.0~1,6~]dodecane]-2',3-diene-2,4'-dione | C22H31ClN2O5

(1R,1'S,5R,6'S,8'S)-8'-Chloro-4-(diethylamino)-5-hydroxy-2',3'-dimethoxy-10'-methyl-10'-azaspiro[cyclopentane-1,7'-tricyclo[4.3.3.01,6]dodecane]-2',3-diene-2,4'-dione

  • Molecular FormulaC22H31ClN2O5
  • Average mass438.945 Da
  • Monoisotopic mass438.192139 Da
  • ChemSpider ID23296414

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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(1R,1'S,5R,6'S,8'S)-8'-Chloro-4-(diethylamino)-5-hydroxy-2',3'-dimethoxy-10'-methyl-10'-azaspiro[cyclopentane-1,7'-tricyclo[4.3.3.01,6]dodecane]-2',3-diene-2,4'-dione [ACD/IUPAC Name]
(1R,2S,3aS,5'R,7aS)-2-chloro-4'-(diethylamino)-5'-hydroxy-4,5-dimethoxy-10-methyl-2,3-dihydro-2'H-spiro[10-aza-3a,7a-(epiminoethano)indene-1,1'-cyclopent[3]ene]-2',6(7H)-dione
hypserpanine A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.5±6.0 kJ/mol
Flash Point: 350.1±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 112.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 33.98
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 34.60
ACD/KOC (pH 7.4): 421.94
Polar Surface Area: 79 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 330.7±5.0 cm3

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