ChemSpider 2D Image | (1'R,2'S,3S,8'R,11'S)-1-{[(3R,3aS,4R,5S,6aS)-4-(Hydroxymethyl)-5-methyl-2-oxohexahydro-2H-cyclopenta[b]furan-3-yl]methyl}-4'-methyl-2'-vinylspiro[indole-3,7'-[9]oxa[4]azatetracyclo[6.3.1.0~2,6~.0~5,11 ~]dodecan]-2(1H)-one | C30H36N2O5

(1'R,2'S,3S,8'R,11'S)-1-{[(3R,3aS,4R,5S,6aS)-4-(Hydroxymethyl)-5-methyl-2-oxohexahydro-2H-cyclopenta[b]furan-3-yl]methyl}-4'-methyl-2'-vinylspiro[indole-3,7'-[9]oxa[4]azatetracyclo[6.3.1.02,6.05,11 ]dodecan]-2(1H)-one

  • Molecular FormulaC30H36N2O5
  • Average mass504.617 Da
  • Monoisotopic mass504.262421 Da
  • ChemSpider ID17245232

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

(1'R,2'S,3S,8'R,11'S)-1-{[(3R,3aS,4R,5S,6aS)-4-(Hydroxymethyl)-5-methyl-2-oxohexahydro-2H-cyclopenta[b]furan-3-yl]methyl}-4'-methyl-2'-vinylspiro[indole-3,7'-[9]oxa[4]azatetracyclo[6.3.1.02,6.05,11 ]dodecan]-2(1H)-one [ACD/IUPAC Name]
gelsebanine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL506584/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 722.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.8±3.0 kJ/mol
Flash Point: 390.8±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.58
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 23.38
Polar Surface Area: 79 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 366.8±5.0 cm3

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