ChemSpider 2D Image | (3S,10R,13E,16S)-3-Isobutyl-6,6-dimethyl-16-[(2R,3E)-4-phenyl-3-buten-2-yl]-10-(3-pyridinylmethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone | C34H43N3O6

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

  • Molecular FormulaC34H43N3O6
  • Average mass589.722 Da
  • Monoisotopic mass589.315186 Da
  • ChemSpider ID9976211

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,10R,13E,16S)-3-Isobutyl-6,6-dimethyl-16-[(2R,3E)-4-phenyl-3-buten-2-yl]-10-(3-pyridinylmethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-en-2,5,9,12-tetron [German] [ACD/IUPAC Name]
(3S,10R,13E,16S)-3-Isobutyl-6,6-dimethyl-16-[(2R,3E)-4-phenyl-3-buten-2-yl]-10-(3-pyridinylmethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone [ACD/IUPAC Name]
(3S,10R,13E,16S)-3-Isobutyl-6,6-diméthyl-16-[(2R,3E)-4-phényl-3-butén-2-yl]-10-(3-pyridinylméthyl)-1,4-dioxa-8,11-diazacyclohexadéc-13-ène-2,5,9,12-tétrone [French] [ACD/IUPAC Name]
(3S,10R,13E,16S)-6,6-dimethyl-3-(2-methylpropyl)-16-[(2R,3E)-4-phenylbut-3-en-2-yl]-10-(pyridin-3-ylmethyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
1,4-Dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone, 6,6-dimethyl-16-[(1R,2E)-1-methyl-3-phenyl-2-propen-1-yl]-3-(2-methylpropyl)-10-(3-pyridinylmethyl)-, (3S,10R,13E,16S)- [ACD/Index Name]
(E)-(3S,10R,16S)-3-Isobutyl-6,6-dimethyl-16-((E)-(R)-1-methyl-3-phenyl-allyl)-10-pyridin-3-ylmethyl-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL315267/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 851.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 123.7±3.0 kJ/mol
Flash Point: 468.5±34.3 °C
Index of Refraction: 1.525
Molar Refractivity: 165.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 128.46
ACD/KOC (pH 5.5): 1025.43
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.00
ACD/KOC (pH 7.4): 1412.88
Polar Surface Area: 124 Å2
Polarizability: 65.5±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 539.1±3.0 cm3

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