ChemSpider 2D Image | 2'?-isopropylergopeptine | C28H33N5O5

2'?-isopropylergopeptine

  • Molecular FormulaC28H33N5O5
  • Average mass519.592 Da
  • Monoisotopic mass519.248169 Da
  • ChemSpider ID2341159

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

12'-Hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
12'-Hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
12'-Hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
2'?-isopropylergopeptine
59630-30-7 [RN]
Ergotaman, 12'-hydroxy-2'-(1-methylethyl)-3',6',18-trioxo- [ACD/Index Name]
2'β-ISOPROPYLERGOPEPTINE
8006-25-5 [RN]
Ecboline
Ergotoxin

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

13GR36R05G [DBID]
UNII:13GR36R05G [DBID]
UNII-13GR36R05G [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 865.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.7±3.0 kJ/mol
Flash Point: 477.1±34.3 °C
Index of Refraction: 1.723
Molar Refractivity: 139.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.05
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 6.63
ACD/KOC (pH 7.4): 117.54
Polar Surface Area: 118 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 79.9±5.0 dyne/cm
Molar Volume: 351.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement