ChemSpider 2D Image | (1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]-1-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo [10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]ethyl phenylcarbamate | C39H55NO10

(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]-1-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo [10.3.1.04,13.08,13]hexadec-10-yl]ethyl phenylcarbamate

  • Molecular FormulaC39H55NO10
  • Average mass697.855 Da
  • Monoisotopic mass697.382568 Da
  • ChemSpider ID31141672

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]-1-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo
 [10.3.1.04,13.08,13]hexadec-10-yl]ethyl phenylcarbamate [ACD/IUPAC Name]
(1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl]-1-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo
 [10.3.1.04,13.08,13]hexadec-10-yl]ethyl-phenylcarbamat [German] [ACD/IUPAC Name]
3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-ethanol, α-[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]decahydro-3,6,9-trimeth yl-, phenylcarbamate, (αS,3R,5aS,6R,8aS,9R,10R,12R,12aR)- [ACD/Index Name]
Phénylcarbamate de (1S)-2-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-triméthyl-11,14,15,16-tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]-1-[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-triméthyl-11,14,15,16
 -tétraoxatétracyclo[10.3.1.04,13.08,13]hexadéc-10-yl]éthyle [French] [ACD/IUPAC 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 182.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 7.96
ACD/LogD (pH 5.5): 7.50
ACD/BCF (pH 5.5): 293498.31
ACD/KOC (pH 5.5): 285289.34
ACD/LogD (pH 7.4): 7.50
ACD/BCF (pH 7.4): 293499.28
ACD/KOC (pH 7.4): 285290.28
Polar Surface Area: 112 Å2
Polarizability: 72.3±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 542.6±5.0 cm3

Click to predict properties on the Chemicalize site


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