ChemSpider 2D Image | (5'alpha,10alpha)-2'-Ethyl-12'-hydroxy-5'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman | C30H39N5O5

(5'α,10α)-2'-Ethyl-12'-hydroxy-5'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman

  • Molecular FormulaC30H39N5O5
  • Average mass549.661 Da
  • Monoisotopic mass549.295105 Da
  • ChemSpider ID167663
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(5'α,10α)-2'-Ethyl-12'-hydroxy-5'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman [ACD/IUPAC Name]
(5'α,10α)-2'-Ethyl-12'-hydroxy-5'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman [German] [ACD/IUPAC Name]
(5'α,10α)-2'-Éthyl-12'-hydroxy-5'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman [French] [ACD/IUPAC Name]
Ergotaman, 2'-ethyl-9,10-dihydro-12'-hydroxy-5'-(1-methylethyl)-3',6',18-trioxo-, (5'α,10α)- [ACD/Index Name]
35167-84-1 [RN]
Dihydroergonine
ERGOTAMAN-3',6',18-TRIONE,2'-ETHYL-9,10-DIHYDRO-12'-HYDROXY-5'-(1-METHYLETHYL)-, (5'A,10A)- (9CI)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 846.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.0±3.0 kJ/mol
Flash Point: 465.9±34.3 °C
Index of Refraction: 1.684
Molar Refractivity: 148.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.89
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 22.97
ACD/KOC (pH 7.4): 274.72
Polar Surface Area: 118 Å2
Polarizability: 58.9±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 391.5±5.0 cm3

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