ChemSpider 2D Image | (1R,2S,3S,6S,7R,11S,13S,14S,17R,19S)-2,6-Dimethyl-10,22-dioxa-20-azahexacyclo[17.2.1.0~2,17~.0~3,14~.0~6,13~.0~7,11~]docosan-9-one | C21H31NO3

(1R,2S,3S,6S,7R,11S,13S,14S,17R,19S)-2,6-Dimethyl-10,22-dioxa-20-azahexacyclo[17.2.1.02,17.03,14.06,13.07,11]docosan-9-one

  • Molecular FormulaC21H31NO3
  • Average mass345.476 Da
  • Monoisotopic mass345.230408 Da
  • ChemSpider ID21106478
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1R,2S,3S,6S,7R,11S,13S,14S,17R,19S)-2,6-Dimethyl-10,22-dioxa-20-azahexacyclo[17.2.1.02,17.03,14.06,13.07,11]docosan-9-on [German] [ACD/IUPAC Name]
(1R,2S,3S,6S,7R,11S,13S,14S,17R,19S)-2,6-Dimethyl-10,22-dioxa-20-azahexacyclo[17.2.1.02,17.03,14.06,13.07,11]docosan-9-one [ACD/IUPAC Name]
(1R,2S,3S,6S,7R,11S,13S,14S,17R,19S)-2,6-Diméthyl-10,22-dioxa-20-azahexacyclo[17.2.1.02,17.03,14.06,13.07,11]docosan-9-one [French] [ACD/IUPAC Name]
2,5-Epoxyfuro[3'',2'':3',4']cyclopenta[1',2':5,6]naphth[1,2-d]azepin-9(1H)-one, octadecahydro-5a,7a-dimethyl-, (2S,5R,5aS,5bS,7aS,7bR,10aS,11aS,11bS,13aR)- [ACD/Index Name]
蝾螈定 [Chinese]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 498.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.5±28.7 °C
Index of Refraction: 1.539
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 2.01
ACD/KOC (pH 7.4): 24.42
Polar Surface Area: 48 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 299.5±3.0 cm3

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