ChemSpider 2D Image | (1S,2S,4S,5R,6S,9S,11R,14R,15S,18S)-6,10,10,14,15,21,21-Heptamethyl-25-oxo-24-oxa-3-azaheptacyclo[16.5.2.0~1,15~.0~2,4~.0~5,14~.0~6,11~.0~18,23~]pentacos-9-yl acetate | C32H49NO4

(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S)-6,10,10,14,15,21,21-Heptamethyl-25-oxo-24-oxa-3-azaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-yl acetate

  • Molecular FormulaC32H49NO4
  • Average mass511.736 Da
  • Monoisotopic mass511.366150 Da
  • ChemSpider ID30656644

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S)-6,10,10,14,15,21,21-Heptamethyl-25-oxo-24-oxa-3-azaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-yl acetate [ACD/IUPAC Name]
(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S)-6,10,10,14,15,21,21-Heptamethyl-25-oxo-24-oxa-3-azaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-yl-acetat [German] [ACD/IUPAC Name]
13b,4a-(Epoxymethano)-2H-piceno[13,14-b]azirin-15-one, 10-(acetyloxy)eicosahydro-2,2,6a,6b,9,9,12a-heptamethyl-, (4aS,6aS,6bR,8aR,10S,12aS,12bR,12cS,13aS,13bS)- [ACD/Index Name]
Acétate de (1S,2S,4S,5R,6S,9S,11R,14R,15S,18S)-6,10,10,14,15,21,21-heptaméthyl-25-oxo-24-oxa-3-azaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacos-9-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: 590.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 311.1±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 143.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 7272.49
ACD/KOC (pH 5.5): 12570.92
ACD/LogD (pH 7.4): 6.32
ACD/BCF (pH 7.4): 36716.82
ACD/KOC (pH 7.4): 63467.13
Polar Surface Area: 75 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 439.6±5.0 cm3

Click to predict properties on the Chemicalize site


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