ChemSpider 2D Image | (3S,6R,10R,13E,16S)-10-(1,3-Benzodioxol-5-ylmethyl)-3-isobutyl-6-methyl-16-{(1S)-1-[(2R,3S)-3-phenyl-2-oxiranyl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone | C35H42N2O9

(3S,6R,10R,13E,16S)-10-(1,3-Benzodioxol-5-ylmethyl)-3-isobutyl-6-methyl-16-{(1S)-1-[(2R,3S)-3-phenyl-2-oxiranyl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

  • Molecular FormulaC35H42N2O9
  • Average mass634.716 Da
  • Monoisotopic mass634.289001 Da
  • ChemSpider ID8027999

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,6R,10R,13E,16S)-10-(1,3-Benzodioxol-5-ylmethyl)-3-isobutyl-6-methyl-16-{(1S)-1-[(2R,3S)-3-phenyl-2-oxiranyl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-en-2,5,9,12-tetron [German] [ACD/IUPAC Name]
(3S,6R,10R,13E,16S)-10-(1,3-Benzodioxol-5-ylmethyl)-3-isobutyl-6-methyl-16-{(1S)-1-[(2R,3S)-3-phenyl-2-oxiranyl]ethyl}-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone [ACD/IUPAC Name]
(3S,6R,10R,13E,16S)-10-(1,3-Benzodioxol-5-ylméthyl)-3-isobutyl-6-méthyl-16-{(1S)-1-[(2R,3S)-3-phényl-2-oxiranyl]éthyl}-1,4-dioxa-8,11-diazacyclohexadéc-13-ène-2,5,9,12-tétrone [French] [ACD/IUPAC Name]
1,4-Dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, 10-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3S)-3-phenyloxiranyl]ethyl]-, (3S,6R,10R,13E,16S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 893.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.8±3.0 kJ/mol
Flash Point: 493.9±34.3 °C
Index of Refraction: 1.535
Molar Refractivity: 166.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.86
ACD/KOC (pH 5.5): 521.23
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.86
ACD/KOC (pH 7.4): 521.22
Polar Surface Area: 142 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 534.3±3.0 cm3

Click to predict properties on the Chemicalize site


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