ChemSpider 2D Image | N-[(4S,8E,11S)-4-{(1R)-1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide | C35H44N4O6S

N-[(4S,8E,11S)-4-{(1R)-1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide

  • Molecular FormulaC35H44N4O6S
  • Average mass648.812 Da
  • Monoisotopic mass648.298157 Da
  • ChemSpider ID28529040
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

Methanesulfonamide, N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-[[[3-(1-methylethyl)phenyl]methyl]amino]ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methyl - [ACD/Index Name]
N-[(4s,8e,11s)-4-[(1r)-1-Hydroxy-2-{[3-(Propan-2-Yl)benzyl]amino}ethyl]-2,13-Dioxo-11-Phenyl-6-Oxa-3,12-Diazabicyclo[12.3.1]octadeca-1(18),8,14,16-Tetraen-16-Yl]-N-Methylmethanesulfonamide
N-[(4S,8E,11S)-4-{(1R)-1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide [ACD/IUPAC Name]
N-[(4S,8E,11S)-4-{(1R)-1-Hydroxy-2-[(3-isopropylbenzyl)amino]éthyl}-2,13-dioxo-11-phényl-6-oxa-3,12-diazabicyclo[12.3.1]octadéca-1(18),8,14,16-tétraén-16-yl]-N-méthylméthanesulfonamide [French] [ACD/IUPAC Name]
N-[(4S,8E,11S)-4-{(1R)-1-Hydroxy-2-[(3-isopropylbenzyl)amino]ethyl}-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethansulfonamid [German] [ACD/IUPAC Name]
0LG

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.580
Molar Refractivity: 179.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.56
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 13.10
ACD/KOC (pH 7.4): 127.76
Polar Surface Area: 145 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 540.0±3.0 cm3

Click to predict properties on the Chemicalize site






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