ChemSpider 2D Image | (5alpha,5'alpha,10alpha)-5'-[(2S)-2-Butanyl]-12'-hydroxy-2'-isopropyl-3',18-dioxo-9,10-dihydroergotaman | C32H45N5O4

(5α,5'α,10α)-5'-[(2S)-2-Butanyl]-12'-hydroxy-2'-isopropyl-3',18-dioxo-9,10-dihydroergotaman

  • Molecular FormulaC32H45N5O4
  • Average mass563.731 Da
  • Monoisotopic mass563.347168 Da
  • ChemSpider ID2301811

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(5α,5'α,10α)-5'-[(2S)-2-Butanyl]-12'-hydroxy-2'-isopropyl-3',18-dioxo-9,10-dihydroergotaman [German] [ACD/IUPAC Name]
(5α,5'α,10α)-5'-[(2S)-2-Butanyl]-12'-hydroxy-2'-isopropyl-3',18-dioxo-9,10-dihydroergotaman [ACD/IUPAC Name]
(5α,5'α,10α)-5'-[(2S)-2-Butanyl]-12'-hydroxy-2'-isopropyl-3',18-dioxo-9,10-dihydroergotaman [French] [ACD/IUPAC Name]
Ergotaman, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-[(1S)-1-methylpropyl]-3',18-dioxo-, (5α,5'α,10α)- [ACD/Index Name]
6'-Deoxo-9,10α-dihydro-β-ergocryptine
Desocriptine [INN]
Desocriptinum

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

Density: 1.3±0.1 g/cm3
Boiling Point: 793.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.1±3.0 kJ/mol
Flash Point: 433.8±32.9 °C
Index of Refraction: 1.660
Molar Refractivity: 157.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 84.91
ACD/KOC (pH 7.4): 613.67
Polar Surface Area: 101 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 427.5±5.0 cm3

Click to predict properties on the Chemicalize site


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