ChemSpider 2D Image | (−)-Conophylline | C44H50N4O10

(−)-Conophylline

  • Molecular FormulaC44H50N4O10
  • Average mass794.889 Da
  • Monoisotopic mass794.352722 Da
  • ChemSpider ID23339619

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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(−)-Conophylline
(1aS,1bS,6aS,7S,7aS,14bR,14cR,17aR,18bR,21aR,22aR)-1b,7a-Diéthyl-7,13-dihydroxy-11,12-diméthoxy-1b,4,6a,7,7a,8,10,14c,15,16,17a,19,20,21a,22,22a-hexadécahydro-1aH,2H-indolo[2'',3'':7',8']pyrrolo[1'',2 '',3'':1',8']quinoléino[2',3':4,5]furo[2,3-b]oxiréno[6,7]indolizino[1,8-fg]carbazole-3,9-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
2H,22H-Indolo[2'',3'':7',8']pyrrolo[1'',2'',3'':1',8']quino[2',3':4,5]furo[2,3-b]oxireno[6,7]indolizino[1,8-fg]carbazole-3,9-dicarboxylic acid, 1b,7a-diethyl-1a,1b,4,6a,7,7a,8,10,14c,15,16,17a,19,20,2 1a,22a-hexadecahydro-7,13-dihydroxy-11,12-dimethoxy-, dimethyl ester, (1aS,1bS,6aS,7S,7aS,14bR,14cR,17aR,18bR,21aR,22aR)- [ACD/Index Name]
Dimethyl (1aS,1bS,6aS,7S,7aS,14bR,14cR,17aR,18bR,21aR,22aR)-1b,7a-diethyl-7,13-dihydroxy-11,12-dimethoxy-1b,4,6a,7,7a,8,10,14c,15,16,17a,19,20,21a,22,22a-hexadecahydro-1aH,2H-indolo[2'',3'':7',8']pyrr olo[1'',2'',3'':1',8']quinolino[2',3':4,5]furo[2,3-b]oxireno[6,7]indolizino[1,8-fg]carbazole-3,9-dicarboxylate [ACD/IUPAC Name]
Dimethyl-(1aS,1bS,6aS,7S,7aS,14bR,14cR,17aR,18bR,21aR,22aR)-1b,7a-diethyl-7,13-dihydroxy-11,12-dimethoxy-1b,4,6a,7,7a,8,10,14c,15,16,17a,19,20,21a,22,22a-hexadecahydro-1aH,2H-indolo[2'',3'':7',8']pyrr olo[1'',2'',3'':1',8']chinolino[2',3':4,5]furo[2,3-b]oxireno[6,7]indolizino[1,8-fg]carbazol-3,9-dicarboxylat [German] [ACD/IUPAC Name]
101490-85-1 [RN]
142741-24-0 [RN]
2H,22H-indolo[2'',3'':7',8']pyrrolo[1'',2'',3'':1',8']quino[2',3':4,5]furo[2,3-b]oxireno[6,7]indolizino[1,8-fg]carbazole-3,9-dicarboxylic acid, 1b,7a-diethyl-1a,1b,4,6a,7,7a,8,10,14c,15,16,17a,19,20,21a,22a-hexadecahydro-7,13-dihydroxy-11,12-dimethoxy-, dimethyl ester, (1aS,1bS,6aS,7S,7aS,14bR,14cR,17aR,18bR,21aR,22aR)-
Conophylline
dimethyl (1aS,1bS,6aS,7S,7aS,14bR,14cR,17aR,18bR,21aR,22aR)-1b,7a-diethyl-7,13-dihydroxy-11,12-dimethoxy-1b,4,6a,7,7a,8,10,14c,15,16,17a,19,20,21a,22,22a-hexadecahydro-1aH,2H-indolo[2'',3'':7',8']pyrrolo[1'',2'',3'':1',8']quino[2',3':4,5]furo[2,3-b]oxireno[6,7]indolizino[1,8-fg]carbazole-3,9-dicarboxylate

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.728
Molar Refractivity: 206.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.49
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 21.51
ACD/KOC (pH 7.4): 144.98
Polar Surface Area: 164 Å2
Polarizability: 82.0±0.5 10-24cm3
Surface Tension: 81.5±5.0 dyne/cm
Molar Volume: 518.9±5.0 cm3

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