ChemSpider 2D Image | (3S,10R,13E,16S)-10-[(1S)-1-Hydroxyethyl]-3-isobutyl-6,6-dimethyl-16-[(2R,3E)-4-phenyl-3-buten-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone | C30H42N2O7

(3S,10R,13E,16S)-10-[(1S)-1-Hydroxyethyl]-3-isobutyl-6,6-dimethyl-16-[(2R,3E)-4-phenyl-3-buten-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

  • Molecular FormulaC30H42N2O7
  • Average mass542.664 Da
  • Monoisotopic mass542.299194 Da
  • ChemSpider ID8920401

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,10R,13E,16S)-10-(1-hydroxyethyl)-6,6-dimethyl-3-(2-methylpropyl)-16-[(2R,3E)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
(3S,10R,13E,16S)-10-[(1S)-1-Hydroxyethyl]-3-isobutyl-6,6-dimethyl-16-[(2R,3E)-4-phenyl-3-buten-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-2,5,9,12-tetron [German] [ACD/IUPAC Name]
(3S,10R,13E,16S)-10-[(1S)-1-Hydroxyethyl]-3-isobutyl-6,6-dimethyl-16-[(2R,3E)-4-phenyl-3-buten-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone [ACD/IUPAC Name]
(3S,10R,13E,16S)-10-[(1S)-1-Hydroxyéthyl]-3-isobutyl-6,6-diméthyl-16-[(2R,3E)-4-phényl-3-butén-2-yl]-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-hydroxyethyl)-6,6-dimethyl-16-[(1R,2E)-1-methyl-3-phenyl-2-propen-1-yl]-3-(2-methylpropyl)-, (3S,10R,13E,16S)-
1,4-Dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, 10-[(1S)-1-hydroxyethyl]-6,6-dimethyl-16-[(1R,2E)-1-methyl-3-phenyl-2-propen-1-yl]-3-(2-methylpropyl)-, (3S,10R,13E,16S)- [ACD/Index Name]
(E)-(3S,10R,16S)-10-((S)-1-Hydroxy-ethyl)-3-isobutyl-6,6-dimethyl-16-((E)-(R)-1-methyl-3-phenyl-allyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 810.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.5±3.0 kJ/mol
Flash Point: 444.0±34.3 °C
Index of Refraction: 1.506
Molar Refractivity: 148.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 46.07
ACD/KOC (pH 5.5): 539.87
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.07
ACD/KOC (pH 7.4): 539.86
Polar Surface Area: 131 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 500.7±3.0 cm3

Click to predict properties on the Chemicalize site


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