ChemSpider 2D Image | (5'alpha,10alpha)-12'-Hydroxy-5'-isopropyl-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman | C29H37N5O5

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

  • Molecular FormulaC29H37N5O5
  • Average mass535.635 Da
  • Monoisotopic mass535.279480 Da
  • ChemSpider ID167293

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5'α,10α)-12'-Hydroxy-5'-isopropyl-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman [ACD/IUPAC Name]
(5'α,10α)-12'-Hydroxy-5'-isopropyl-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman [German] [ACD/IUPAC Name]
(5'α,10α)-12'-Hydroxy-5'-isopropyl-2'-méthyl-3',6',18-trioxo-9,10-dihydroergotaman [French] [ACD/IUPAC Name]
Ergotaman, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(1-methylethyl)-3',6',18-trioxo-, (5'α,10α)- [ACD/Index Name]
3036-37-1 [RN]
8-Acetyl-8-hydroxy-5a,7a-dimethyl-2-oxo-2,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,11,12-hexadecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-9-yl thiocyanate [ACD/IUPAC Name]
Dihydroergovaline

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

Density: 1.4±0.1 g/cm3
Boiling Point: 843.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.5±3.0 kJ/mol
Flash Point: 464.2±34.3 °C
Index of Refraction: 1.693
Molar Refractivity: 144.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.97
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 12.04
ACD/KOC (pH 7.4): 173.07
Polar Surface Area: 118 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 74.4±5.0 dyne/cm
Molar Volume: 375.4±5.0 cm3

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