ChemSpider 2D Image | Dihydroergocornine | C31H41N5O5

Dihydroergocornine

  • Molecular FormulaC31H41N5O5
  • Average mass563.688 Da
  • Monoisotopic mass563.310791 Da
  • ChemSpider ID147720

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5'a,10a)-9,10-Dihydro-12'-hydroxy-2',5'-bis(1-methylethyl)ergotaman-3',6',18-trione
(5'α,10α)-12'-Hydroxy-2',5'-diisopropyl-3',6',18-trioxo-9,10-dihydroergotaman [ACD/IUPAC Name]
(5'α,10α)-12'-Hydroxy-2',5'-diisopropyl-3',6',18-trioxo-9,10-dihydroergotaman [German] [ACD/IUPAC Name]
(5'α,10α)-12'-Hydroxy-2',5'-diisopropyl-3',6',18-trioxo-9,10-dihydroergotaman [French] [ACD/IUPAC Name]
(5'α,10α)-12'-hydroxy-3',6',18-trioxo-2',5'-di(propan-2-yl)-9,10-dihydroergotaman
246-992-0 [EINECS]
25447-65-8 [RN]
Dihydroergocornine [Wiki]
Ergotaman, 9,10-dihydro-12'-hydroxy-2',5'-bis(1-methylethyl)-3',6',18-trioxo-, (5'α,10α)- [ACD/Index Name]
IK4C1OC8NE
More...

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

102148 [DBID]
Prestwick0_000569 [DBID]
Prestwick1_000569 [DBID]
SPBio_002577 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 844.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.6±3.0 kJ/mol
Flash Point: 464.6±34.3 °C
Index of Refraction: 1.675
Molar Refractivity: 153.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.46
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 33.99
ACD/KOC (pH 7.4): 363.74
Polar Surface Area: 118 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 70.0±5.0 dyne/cm
Molar Volume: 408.2±5.0 cm3

Click to predict properties on the Chemicalize site


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