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

(1S,2R,4aS)-1-{(3E)-5-[(7Z)-7-Imino-4,6-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-d]pyrimidin-1-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 ID34981398

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1S,2R,4aS)-1-{(3E)-5-[(7Z)-7-Imino-4,6-diméthyl-4,5,6,7-tétrahydro-1H-pyrazolo[4,3-d]pyrimidin-1-yl]-3-méthyl-3-pentén-1-yl}-1,2,5,5-tétraméthyloctahydro-4a(2H)-naphtalénol [French] [ACD/IUPAC Name]
(1S,2R,4aS)-1-{(3E)-5-[(7Z)-7-Imino-4,6-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-d]pyrimidin-1-yl]-3-methyl-3-penten-1-yl}-1,2,5,5-tetramethyloctahydro-4a(2H)-naphthalenol [ACD/IUPAC Name]
(1S,2R,4aS)-1-{(3E)-5-[(7Z)-7-Imino-4,6-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-d]pyrimidin-1-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-[(7Z)-4,5,6,7-tetrahydro-7-imino-4,6-dimethyl-1H-pyrazolo[4,3-d]pyrimidin-1-yl]-3-penten-1-yl]-, (1S,2R,4aS)- [ACD/Index Name]
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: 564.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 294.9±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: 4.17
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 16.68
ACD/KOC (pH 5.5): 74.23
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 205.22
ACD/KOC (pH 7.4): 913.52
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


Advertisement