ChemSpider 2D Image | (1S,2R,4aS,8aR)-1-{(3E)-5-[(6Z)-6-Imino-1,3-dimethyl-1,2,3,6-tetrahydro-7H-purin-7-yl]-3-methyl-3-penten-1-yl}-1,2,5,5-tetramethyloctahydro-4a(2H)-naphthalenol | C27H45N5O

(1S,2R,4aS,8aR)-1-{(3E)-5-[(6Z)-6-Imino-1,3-dimethyl-1,2,3,6-tetrahydro-7H-purin-7-yl]-3-methyl-3-penten-1-yl}-1,2,5,5-tetramethyloctahydro-4a(2H)-naphthalenol

  • Molecular FormulaC27H45N5O
  • Average mass455.679 Da
  • Monoisotopic mass455.362396 Da
  • ChemSpider ID68026630

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2R,4aS,8aR)-1-{(3E)-5-[(6Z)-6-Imino-1,3-diméthyl-1,2,3,6-tétrahydro-7H-purin-7-yl]-3-méthyl-3-pentén-1-yl}-1,2,5,5-tétraméthyloctahydro-4a(2H)-naphtalénol [French] [ACD/IUPAC Name]
(1S,2R,4aS,8aR)-1-{(3E)-5-[(6Z)-6-Imino-1,3-dimethyl-1,2,3,6-tetrahydro-7H-purin-7-yl]-3-methyl-3-penten-1-yl}-1,2,5,5-tetramethyloctahydro-4a(2H)-naphthalenol [ACD/IUPAC Name]
(1S,2R,4aS,8aR)-1-{(3E)-5-[(6Z)-6-Imino-1,3-dimethyl-1,2,3,6-tetrahydro-7H-purin-7-yl]-3-methyl-3-penten-1-yl}-1,2,5,5-tetramethyloctahydro-4a(2H)-naphthalinol [German] [ACD/IUPAC Name]
4a(2H)-Naphthalenol, octahydro-1,2,5,5-tetramethyl-1-[(3E)-3-methyl-5-[(6Z)-1,2,3,6-tetrahydro-6-imino-1,3-dimethyl-7H-purin-7-yl]-3-penten-1-yl]-, (1S,2R,4aS,8aR)- [ACD/Index Name]
114216-87-4 [RN]
Agelasimine B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 590.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 310.7±32.9 °C
Index of Refraction: 1.600
Molar Refractivity: 134.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 12.81
ACD/KOC (pH 5.5): 60.31
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 113.25
ACD/KOC (pH 7.4): 533.04
Polar Surface Area: 68 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 393.9±7.0 cm3

Click to predict properties on the Chemicalize site


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