ChemSpider 2D Image | beta-ergocriptine | C32H41N5O5

β-ergocriptine

  • Molecular FormulaC32H41N5O5
  • Average mass575.698 Da
  • Monoisotopic mass575.310791 Da
  • ChemSpider ID141699

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5'β)-5'-[(2S)-2-Butanyl]-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5'β)-5'-[(2S)-2-Butanyl]-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5'β)-5'-[(2S)-2-Butanyl]-12'-hydroxy-2'-isopropyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
Ergotaman, 12'-hydroxy-2'-(1-methylethyl)-5'-[(1S)-1-methylpropyl]-3',6',18-trioxo-, (5'β)- [ACD/Index Name]
β-ergocriptine
(4R,7R)-N-[(1S,2S,4R,7R)-7-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide
(4R,7R)-N-[(1S,2S,4R,7R)-7-[(2S)-butan-2-yl]-2-hydroxy-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide
(6AR,9R)-N-((2R,5R,10aS,10bS)-5-((S)-sec-butyl)-10b-hydroxy-2-isopropyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
5'α(S)-sec-Butyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione
β-Ergocryptine
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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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