ChemSpider 2D Image | (1S)-1,5-Anhydro-2,3-dideoxy-6-O-{(E)-[4-(2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]azepin-5-yl)-2-butanylidene]amino}-4-O-(4-methoxyphenyl)-1-phenyl-D-erythro-hex-2-enitol | C34H41N3O4

(1S)-1,5-Anhydro-2,3-dideoxy-6-O-{(E)-[4-(2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]azepin-5-yl)-2-butanylidene]amino}-4-O-(4-methoxyphenyl)-1-phenyl-D-erythro-hex-2-enitol

  • Molecular FormulaC34H41N3O4
  • Average mass555.707 Da
  • Monoisotopic mass555.309692 Da
  • ChemSpider ID7834001

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-2,3-dideoxy-6-O-{(E)-[4-(2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]azepin-5-yl)-2-butanylidene]amino}-4-O-(4-methoxyphenyl)-1-phenyl-D-erythro-hex-2-enitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-2,3-didesoxy-6-O-{(E)-[4-(2,3-dimethyl-6,7,8,9-tetrahydro-5H-pyrido[3,2-b]azepin-5-yl)-2-butanyliden]amino}-4-O-(4-methoxyphenyl)-1-phenyl-D-erythro-hex-2-enitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-2,3-didésoxy-6-O-{(E)-[4-(2,3-diméthyl-6,7,8,9-tétrahydro-5H-pyrido[3,2-b]azépin-5-yl)-2-butanylidène]amino}-4-O-(4-méthoxyphényl)-1-phényl-D-érythro-hex-2-énitol [French] [ACD/IUPAC Name]
D-erythro-Hex-2-enitol, 1,5-anhydro-2,3-dideoxy-4-O-(4-methoxyphenyl)-6-O-[[(1E)-1-methyl-3-(6,7,8,9-tetrahydro-2,3-dimethyl-5H-pyrido[3,2-b]azepin-5-yl)propylidene]amino]-1-C-phenyl-, (1S)- [ACD/Index Name]
CMLDBU00002144

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

Density: 1.2±0.1 g/cm3
Boiling Point: 721.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 390.1±35.7 °C
Index of Refraction: 1.589
Molar Refractivity: 161.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 7.93
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 699.65
ACD/KOC (pH 5.5): 1031.24
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 24874.20
ACD/KOC (pH 7.4): 36663.09
Polar Surface Area: 65 Å2
Polarizability: 64.0±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 479.1±7.0 cm3

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