ChemSpider 2D Image | (3S,6E,8S,9R,10E,12S,13S,16S,17R)-3-Benzyl-9-hydroxy-6,8,10,12,14,16-hexamethyl-17-[(2S,4S)-4-methyl-2-hexanyl]-2,5-dioxo-1-oxa-4-azacycloheptadeca-6,10,14-trien-13-yl acetate | C37H55NO6

(3S,6E,8S,9R,10E,12S,13S,16S,17R)-3-Benzyl-9-hydroxy-6,8,10,12,14,16-hexamethyl-17-[(2S,4S)-4-methyl-2-hexanyl]-2,5-dioxo-1-oxa-4-azacycloheptadeca-6,10,14-trien-13-yl acetate

  • Molecular FormulaC37H55NO6
  • Average mass609.836 Da
  • Monoisotopic mass609.402954 Da
  • ChemSpider ID28503676

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3S,6E,8S,9R,10E,12S,13S,16S,17R)-3-Benzyl-9-hydroxy-6,8,10,12,14,16-hexamethyl-17-[(2S,4S)-4-methyl-2-hexanyl]-2,5-dioxo-1-oxa-4-azacycloheptadeca-6,10,14-trien-13-yl acetate [ACD/IUPAC Name]
(3S,6E,8S,9R,10E,12S,13S,16S,17R)-3-Benzyl-9-hydroxy-6,8,10,12,14,16-hexamethyl-17-[(2S,4S)-4-methyl-2-hexanyl]-2,5-dioxo-1-oxa-4-azacycloheptadeca-6,10,14-trien-13-yl-acetat [German] [ACD/IUPAC Name]
1-Oxa-4-azacycloheptadeca-6,10,14-triene-2,5-dione, 13-(acetyloxy)-17-[(1S,3S)-1,3-dimethylpentyl]-9-hydroxy-6,8,10,12,14,16-hexamethyl-3-(phenylmethyl)-, (3S,6E,8S,9R,10E,12S,13S,16S,17R)- [ACD/Index Name]
Acétate de (3S,6E,8S,9R,10E,12S,13S,16S,17R)-3-benzyl-9-hydroxy-6,8,10,12,14,16-hexaméthyl-17-[(2S,4S)-4-méthyl-2-hexanyl]-2,5-dioxo-1-oxa-4-azacycloheptadéca-6,10,14-trién-13-yle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 748.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.5±3.0 kJ/mol
Flash Point: 406.5±32.9 °C
Index of Refraction: 1.534
Molar Refractivity: 176.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 7.98
ACD/LogD (pH 5.5): 7.64
ACD/BCF (pH 5.5): 375011.59
ACD/KOC (pH 5.5): 339996.25
ACD/LogD (pH 7.4): 7.64
ACD/BCF (pH 7.4): 375010.38
ACD/KOC (pH 7.4): 339995.13
Polar Surface Area: 102 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 566.9±5.0 cm3

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