ChemSpider 2D Image | (3S,6E,8S,9R,10E,12S,13S,14E,16S,17R)-3-Benzyl-9,13-dihydroxy-6,8,10,12,14,16-hexamethyl-17-[(2S,4S)-4-methyl-2-hexanyl]-1-oxa-4-azacycloheptadeca-6,10,14-triene-2,5-dione | C35H53NO5

(3S,6E,8S,9R,10E,12S,13S,14E,16S,17R)-3-Benzyl-9,13-dihydroxy-6,8,10,12,14,16-hexamethyl-17-[(2S,4S)-4-methyl-2-hexanyl]-1-oxa-4-azacycloheptadeca-6,10,14-triene-2,5-dione

  • Molecular FormulaC35H53NO5
  • Average mass567.799 Da
  • Monoisotopic mass567.392395 Da
  • ChemSpider ID28289678

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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(3S,6E,8S,9R,10E,12S,13S,14E,16S,17R)-3-Benzyl-9,13-dihydroxy-6,8,10,12,14,16-hexamethyl-17-[(2S,4S)-4-methyl-2-hexanyl]-1-oxa-4-azacycloheptadeca-6,10,14-trien-2,5-dion [German] [ACD/IUPAC Name]
(3S,6E,8S,9R,10E,12S,13S,14E,16S,17R)-3-Benzyl-9,13-dihydroxy-6,8,10,12,14,16-hexamethyl-17-[(2S,4S)-4-methyl-2-hexanyl]-1-oxa-4-azacycloheptadeca-6,10,14-triene-2,5-dione [ACD/IUPAC Name]
(3S,6E,8S,9R,10E,12S,13S,14E,16S,17R)-3-Benzyl-9,13-dihydroxy-6,8,10,12,14,16-hexaméthyl-17-[(2S,4S)-4-méthyl-2-hexanyl]-1-oxa-4-azacycloheptadéca-6,10,14-triène-2,5-dione [French] [ACD/IUPAC Name]
1-Oxa-4-azacycloheptadeca-6,10,14-triene-2,5-dione, 17-[(1S,3S)-1,3-dimethylpentyl]-9,13-dihydroxy-6,8,10,12,14,16-hexamethyl-3-(phenylmethyl)-, (3S,6E,8S,9R,10E,12S,13S,14E,16S,17R)- [ACD/Index Name]
metacridamide B

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

Density: 1.0±0.1 g/cm3
Boiling Point: 747.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 405.6±32.9 °C
Index of Refraction: 1.499
Molar Refractivity: 166.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 6.74
ACD/BCF (pH 5.5): 78536.92
ACD/KOC (pH 5.5): 111038.62
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 78536.66
ACD/KOC (pH 7.4): 111038.25
Polar Surface Area: 96 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 566.2±3.0 cm3

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