ChemSpider 2D Image | ?-ergocryptine | C32H41N5O5

?-ergocryptine

  • Molecular FormulaC32H41N5O5
  • Average mass575.698 Da
  • Monoisotopic mass575.310791 Da
  • ChemSpider ID16735795

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5'α)-5'-[(2S)-2-Butanyl]-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5'α)-5'-[(2S)-2-Butanyl]-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5'α)-5'-[(2S)-2-Butanyl]-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
(5'α)-5'-[(2S)-Butan-2-yl]-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman
?-ergocryptine
[5'a(S)]-12'-Hydroxy-2'-(1-methylethyl)-5'-(1-methylpropyl)ergotaman-3',6',18-trione
20315-46-2 [RN]
243-728-6 [EINECS]
b-Ergocryptine
Ergotaman, 12'-hydroxy-2'-(1-methylethyl)-5'-[(1S)-1-methylpropyl]-3',6',18-trioxo-, (5'α)- [ACD/Index Name]
More...

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

6ZAY944SI4 [DBID]
E5625_SIGMA [DBID]
Prestwick_1063 [DBID]
Prestwick0_000727 [DBID]
Prestwick1_000727 [DBID]
SPBio_002593 [DBID]
UNII:6ZAY944SI4 [DBID]
UNII-6ZAY944SI4 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 861.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.2±3.0 kJ/mol
Flash Point: 474.8±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 157.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 16.69
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 47.92
ACD/KOC (pH 7.4): 484.52
Polar Surface Area: 118 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 70.3±5.0 dyne/cm
Molar Volume: 416.8±5.0 cm3

Click to predict properties on the Chemicalize site


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