ChemSpider 2D Image | Ergostine | C34H37N5O5

Ergostine

  • Molecular FormulaC34H37N5O5
  • Average mass595.688 Da
  • Monoisotopic mass595.279480 Da
  • ChemSpider ID19988989

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(5'α)-5'-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5'α)-5'-Benzyl-2'-ethyl-12'-hydroxy-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5'α)-5'-Benzyl-2'-éthyl-12'-hydroxy-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
2854-38-8 [RN]
8RM45QOC5P
Ergostine [Wiki]
Ergotaman, 2'-ethyl-12'-hydroxy-3',6',18-trioxo-5'-(phenylmethyl)-, (5'α)- [ACD/Index Name]
Ergotaman-3',6',18-trione, 2'-ethyl-12'-hydroxy-5'-(phenylmethyl)-, (5'α)-
Ergotaman-3',6',18-trione, 2'-ethyl-9,10-dihydro-12'-hydroxy-5'-(phenylmethyl)-, (5'α,10α)-
UNII:8RM45QOC5P
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 916.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.6±3.0 kJ/mol
Flash Point: 507.9±34.3 °C
Index of Refraction: 1.733
Molar Refractivity: 163.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 2.27
ACD/KOC (pH 5.5): 20.92
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 65.88
ACD/KOC (pH 7.4): 608.40
Polar Surface Area: 118 Å2
Polarizability: 65.0±0.5 10-24cm3
Surface Tension: 79.9±5.0 dyne/cm
Molar Volume: 409.4±5.0 cm3

Click to predict properties on the Chemicalize site


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