ChemSpider 2D Image | metergotamine | C34H37N5O5

metergotamine

  • Molecular FormulaC34H37N5O5
  • Average mass595.688 Da
  • Monoisotopic mass595.279480 Da
  • ChemSpider ID59130

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(5'a)-5'-Benzyl-12'-hydroxy-1,2'-dimethyl-3',6',18-trioxoergotaman
(5'α)-5'-Benzyl-12'-hydroxy-1,2'-dimethyl-3',6',18-trioxoergotaman [ACD/IUPAC Name]
(5'α)-5'-Benzyl-12'-hydroxy-1,2'-dimethyl-3',6',18-trioxoergotaman [German] [ACD/IUPAC Name]
(5'α)-5'-Benzyl-12'-hydroxy-1,2'-diméthyl-3',6',18-trioxoergotaman [French] [ACD/IUPAC Name]
22336-84-1 [RN]
Ergotaman, 12'-hydroxy-1,2'-dimethyl-3',6',18-trioxo-5'-(phenylmethyl)-, (5'α)- [ACD/Index Name]
metergotamina [Spanish] [INN]
metergotamine [INN]
métergotamine [French] [INN]
metergotaminum [Latin] [INN]
More...

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

3356 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 909.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.5±3.0 kJ/mol
Flash Point: 503.6±34.3 °C
Index of Refraction: 1.745
Molar Refractivity: 163.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 6.21
ACD/KOC (pH 5.5): 57.21
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 88.24
ACD/KOC (pH 7.4): 812.43
Polar Surface Area: 107 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 63.1±7.0 dyne/cm
Molar Volume: 402.3±7.0 cm3

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