ChemSpider 2D Image | (1S,2S,4S,5R,9bR,9cR)-1-(Carbamoyloxy)-5-(4-hydroxyphenyl)-4-[(N-methyl-L-isoleucyl)amino]-3-oxo-1,2,4,5,9b,9c-hexahydro-3H-2a,5a-diazacyclopenta[jk]fluorene-2-carboxylic acid | C28H33N5O7

(1S,2S,4S,5R,9bR,9cR)-1-(Carbamoyloxy)-5-(4-hydroxyphenyl)-4-[(N-methyl-L-isoleucyl)amino]-3-oxo-1,2,4,5,9b,9c-hexahydro-3H-2a,5a-diazacyclopenta[jk]fluorene-2-carboxylic acid

  • Molecular FormulaC28H33N5O7
  • Average mass551.591 Da
  • Monoisotopic mass551.237976 Da
  • ChemSpider ID59718412

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2S,4S,5R,9bR,9cR)-1-(Carbamoyloxy)-5-(4-hydroxyphenyl)-4-[(N-methyl-L-isoleucyl)amino]-3-oxo-1,2,4,5,9b,9c-hexahydro-3H-2a,5a-diazacyclopenta[jk]fluoren-2-carbonsäure [German] [ACD/IUPAC Name]
(1S,2S,4S,5R,9bR,9cR)-1-(Carbamoyloxy)-5-(4-hydroxyphenyl)-4-[(N-methyl-L-isoleucyl)amino]-3-oxo-1,2,4,5,9b,9c-hexahydro-3H-2a,5a-diazacyclopenta[jk]fluorene-2-carboxylic acid [ACD/IUPAC Name]
3H-2a,5a-Diazacyclopenta[jk]fluorene-2-carboxylic acid, 1-[(aminocarbonyl)oxy]-1,2,4,5,9b,9c-hexahydro-5-(4-hydroxyphenyl)-4-[[(2S,3S)-3-methyl-2-(methylamino)-1-oxopentyl]amino]-3-oxo-, (1S,2S,4S,5R, 9bR,9cR)- [ACD/Index Name]
Acide (1S,2S,4S,5R,9bR,9cR)-1-(carbamoyloxy)-5-(4-hydroxyphényl)-4-[(N-méthyl-L-isoleucyl)amino]-3-oxo-1,2,4,5,9b,9c-hexahydro-3H-2a,5a-diazacyclopenta[jk]fluorène-2-carboxylique [French] [ACD/IUPAC Name]
crocagin A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 870.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.5±3.0 kJ/mol
Flash Point: 480.3±34.3 °C
Index of Refraction: 1.685
Molar Refractivity: 143.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.03
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 79.1±5.0 dyne/cm
Molar Volume: 376.9±5.0 cm3

Click to predict properties on the Chemicalize site


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