ChemSpider 2D Image | (3R,4aS,5R,6R,6aR,10R,10aS,10bR)-5,10,10b-Trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-6-yl 4-(4-methyl-1-piperazinyl)butanoate | C29H48N2O7

(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-5,10,10b-Trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-6-yl 4-(4-methyl-1-piperazinyl)butanoate

  • Molecular FormulaC29H48N2O7
  • Average mass536.701 Da
  • Monoisotopic mass536.346130 Da
  • ChemSpider ID2343982

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-5,10,10b-Trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-6-yl 4-(4-methyl-1-piperazinyl)butanoate [ACD/IUPAC Name]
(3R,4aS,5R,6R,6aR,10R,10aS,10bR)-5,10,10b-Trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-6-yl-4-(4-methyl-1-piperazinyl)butanoat [German] [ACD/IUPAC Name]
1-Piperazinebutanoic acid, 4-methyl-, (3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyldodecahydro-5,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho[2,1-b]pyran-6-yl ester [ACD/Index Name]
4-(4-Méthyl-1-pipérazinyl)butanoate de (3R,4aS,5R,6R,6aR,10R,10aS,10bR)-5,10,10b-trihydroxy-3,4a,7,7,10a-pentaméthyl-1-oxo-3-vinyldodécahydro-1H-benzo[f]chromén-6-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 645.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.0±6.0 kJ/mol
Flash Point: 344.0±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 144.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.09
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 14.20
ACD/KOC (pH 7.4): 158.26
Polar Surface Area: 120 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 437.7±5.0 cm3

Click to predict properties on the Chemicalize site


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