ChemSpider 2D Image | (5alpha,5'alpha,10beta,11'alpha)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman | C35H41N5O5

(5α,5'α,10β,11'α)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman

  • Molecular FormulaC35H41N5O5
  • Average mass611.731 Da
  • Monoisotopic mass611.310791 Da
  • ChemSpider ID5036958

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5α,5'α,10β,11'α)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman [ACD/IUPAC Name]
(5α,5'α,10β,11'α)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman [German] [ACD/IUPAC Name]
(5α,5'α,10β,11'α)-5'-Benzyl-12'-hydroxy-2'-isopropyl-3',6',18-trioxo-9,10-dihydroergotaman [French] [ACD/IUPAC Name]
Ergotaman, 9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-3',6',18-trioxo-5'-(phenylmethyl)-, (5α,5'α,10β,11'α)- [ACD/Index Name]

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

NCGC00023148-02 [DBID]
Tocris-0474 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 899.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.0±3.0 kJ/mol
Flash Point: 497.7±34.3 °C
Index of Refraction: 1.707
Molar Refractivity: 168.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 4.35
ACD/KOC (pH 5.5): 30.44
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 151.19
ACD/KOC (pH 7.4): 1058.76
Polar Surface Area: 118 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 75.2±5.0 dyne/cm
Molar Volume: 433.5±5.0 cm3

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