ChemSpider 2D Image | (1S,4S,8S,10S,11R,12R,17R)-11-Chloro-3,17-diisopropyl-12-methyl-6,9-dioxa-3-azahexacyclo[8.7.0.0~1,14~.0~4,8~.0~4,13~.0~8,12~]heptadec-14-en-2-one | C21H28ClNO3

(1S,4S,8S,10S,11R,12R,17R)-11-Chloro-3,17-diisopropyl-12-methyl-6,9-dioxa-3-azahexacyclo[8.7.0.01,14.04,8.04,13.08,12]heptadec-14-en-2-one

  • Molecular FormulaC21H28ClNO3
  • Average mass377.905 Da
  • Monoisotopic mass377.175781 Da
  • ChemSpider ID30651697

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1S,4S,8S,10S,11R,12R,17R)-11-Chlor-3,17-diisopropyl-12-methyl-6,9-dioxa-3-azahexacyclo[8.7.0.01,14.04,8.04,13.08,12]heptadec-14-en-2-on [German] [ACD/IUPAC Name]
(1S,4S,8S,10S,11R,12R,17R)-11-Chloro-3,17-diisopropyl-12-methyl-6,9-dioxa-3-azahexacyclo[8.7.0.01,14.04,8.04,13.08,12]heptadec-14-en-2-one [ACD/IUPAC Name]
(1S,4S,8S,10S,11R,12R,17R)-11-Chloro-3,17-diisopropyl-12-méthyl-6,9-dioxa-3-azahexacyclo[8.7.0.01,14.04,8.04,13.08,12]heptadéc-14-én-2-one [French] [ACD/IUPAC Name]
2H-1a,6a,1-(Epoxy[1,1,2]ethanetriyl)-1H,4H-cyclopenta[d]furo[4',3':1,4]cyclobuta[1,2-b]pyridin-6(5H)-one, 10-chloro-6a,7,8,9b-tetrahydro-1-methyl-5,7-bis(1-methylethyl)-, (1R,1aS,4aS,6aS,7R,10R,11S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 541.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.4±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 98.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.96
ACD/KOC (pH 5.5): 1521.76
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.96
ACD/KOC (pH 7.4): 1521.76
Polar Surface Area: 39 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 286.3±5.0 cm3

Click to predict properties on the Chemicalize site


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