ChemSpider 2D Image | (1aS,5R,6aE,9aR)-6-{[2,6-Dideoxy-2-(methylamino)-alpha-D-galactopyranosyl]oxy}-1a-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 7-m ethoxy-2,5-dimethyl-1-naphthoate | C36H35NO11

(1aS,5R,6aE,9aR)-6-{[2,6-Dideoxy-2-(methylamino)-α-D-galactopyranosyl]oxy}-1a-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 7-m ethoxy-2,5-dimethyl-1-naphthoate

  • Molecular FormulaC36H35NO11
  • Average mass657.663 Da
  • Monoisotopic mass657.221008 Da
  • ChemSpider ID28529452

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1aS,5R,6aE,9aR)-6-{[2,6-Dideoxy-2-(methylamino)-α-D-galactopyranosyl]oxy}-1a-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 7-m ethoxy-2,5-dimethyl-1-naphthoate [ACD/IUPAC Name]
(1aS,5R,6aE,9aR)-6-{[2,6-Didesoxy-2-(methylamino)-α-D-galactopyranosyl]oxy}-1a-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl-7- methoxy-2,5-dimethyl-1-naphthoat [German] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 7-methoxy-2,5-dimethyl-, (1aS,5R,6aE,9aR)-2,3,8,9-tetradehydro-6-[[2,6-dideoxy-2-(methylamino)-α-D-galactopyranosyl]oxy]-1a,5,6,9a-tetrahydro-1a-[(4S)-2-oxo-1,3-dioxo lan-4-yl]cyclopenta[5,6]cyclonon[1,2-b]oxiren-5-yl ester [ACD/Index Name]
7-Méthoxy-2,5-diméthyl-1-naphtoate de (1aS,5R,6aE,9aR)-6-{[2,6-didésoxy-2-(méthylamino)-α-D-galactopyranosyl]oxy}-1a-[(4S)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tétradéhydro-1a,5,6,9a-tétrahydrocyclope nta[5,6]cyclonona[1,2-b]oxirén-5-yle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 906.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.0±3.0 kJ/mol
Flash Point: 501.8±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 168.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 10.32
ACD/KOC (pH 5.5): 32.08
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 466.29
ACD/KOC (pH 7.4): 1449.23
Polar Surface Area: 155 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 74.8±5.0 dyne/cm
Molar Volume: 446.4±5.0 cm3

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