ChemSpider 2D Image | (2S,4aR)-1,2,5,5-Tetramethyl-1-{(3E)-3-methyl-5-[(6E)-3-methyl-6-(methylimino)-3,6-dihydro-7H-purin-7-yl]-3-penten-1-yl}octahydro-4a(2H)-naphthalenol | C27H43N5O

(2S,4aR)-1,2,5,5-Tetramethyl-1-{(3E)-3-methyl-5-[(6E)-3-methyl-6-(methylimino)-3,6-dihydro-7H-purin-7-yl]-3-penten-1-yl}octahydro-4a(2H)-naphthalenol

  • Molecular FormulaC27H43N5O
  • Average mass453.663 Da
  • Monoisotopic mass453.346771 Da
  • ChemSpider ID32778285

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 4 defined stereocentres

More details:

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

(2S,4aR)-1,2,5,5-Tétraméthyl-1-{(3E)-3-méthyl-5-[(6E)-3-méthyl-6-(méthylimino)-3,6-dihydro-7H-purin-7-yl]-3-pentén-1-yl}octahydro-4a(2H)-naphtalénol [French] [ACD/IUPAC Name]
(2S,4aR)-1,2,5,5-Tetramethyl-1-{(3E)-3-methyl-5-[(6E)-3-methyl-6-(methylimino)-3,6-dihydro-7H-purin-7-yl]-3-penten-1-yl}octahydro-4a(2H)-naphthalenol [ACD/IUPAC Name]
(2S,4aR)-1,2,5,5-Tetramethyl-1-{(3E)-3-methyl-5-[(6E)-3-methyl-6-(methylimino)-3,6-dihydro-7H-purin-7-yl]-3-penten-1-yl}octahydro-4a(2H)-naphthalinol [German] [ACD/IUPAC Name]
4a(2H)-Naphthalenol, 1-[(3E)-5-[(6E)-3,6-dihydro-3-methyl-6-(methylimino)-7H-purin-7-yl]-3-methyl-3-penten-1-yl]octahydro-1,2,5,5-tetramethyl-, (2S,4aR)- [ACD/Index Name]
Agelasimine A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 608.9±61.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 322.1±33.2 °C
Index of Refraction: 1.598
Molar Refractivity: 135.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2120.91
ACD/KOC (pH 5.5): 7432.66
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3200.05
ACD/KOC (pH 7.4): 11214.50
Polar Surface Area: 66 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 395.8±7.0 cm3

Click to predict properties on the Chemicalize site


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