Found 1 result

Search term: 78437621 (Found by CSID)
ChemSpider 2D Image | (3S,6R,9S,12R,15S,18R)-6-[(2S)-2-Butanyl]-17-hydroxy-15-isobutyl-3,9,12,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone | C35H63N3O9

(3S,6R,9S,12R,15S,18R)-6-[(2S)-2-Butanyl]-17-hydroxy-15-isobutyl-3,9,12,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone

  • Molecular FormulaC35H63N3O9
  • Average mass669.889 Da
  • Monoisotopic mass669.456421 Da
  • ChemSpider ID78437621

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(3S,6R,9S,12R,15S,18R)-6-[(2S)-2-Butanyl]-17-hydroxy-15-isobutyl-3,9,12,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecan-2,5,8,11,14-penton [German] [ACD/IUPAC Name]
(3S,6R,9S,12R,15S,18R)-6-[(2S)-2-Butanyl]-17-hydroxy-15-isobutyl-3,9,12,18-tetraisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone [ACD/IUPAC Name]
(3S,6R,9S,12R,15S,18R)-6-[(2S)-2-Butanyl]-17-hydroxy-15-isobutyl-3,9,12,18-tétraisopropyl-4,10,16-triméthyl-1,7,13-trioxa-4,10,16-triazacyclooctadécane-2,5,8,11,14-pentone [French] [ACD/IUPAC Name]
1,7,13-Trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone, 17-hydroxy-4,10,16-trimethyl-3,9,12,18-tetrakis(1-methylethyl)-6-[(1S)-1-methylpropyl]-15-(2-methylpropyl)-, (3S,6R,9S,12R,15S,18R)- [ACD/Index Name]
Enniatin O2

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

Density: 1.0±0.1 g/cm3
Boiling Point: 821.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.9±6.0 kJ/mol
Flash Point: 450.6±34.3 °C
Index of Refraction: 1.463
Molar Refractivity: 179.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 628.19
ACD/KOC (pH 5.5): 3483.57
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 640.62
ACD/KOC (pH 7.4): 3552.50
Polar Surface Area: 143 Å2
Polarizability: 71.3±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 653.1±3.0 cm3

Click to predict properties on the Chemicalize site


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