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ChemSpider 2D Image | (1aS,5R,6R)-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,5,6,6a,7,9a-hexahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hy
droxy-7-methoxy-5-methyl-1-naphthoate | C35H35NO12

(1aS,5R,6R)-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,5,6,6a,7,9a-hexahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hy droxy-7-methoxy-5-methyl-1-naphthoate

  • Molecular FormulaC35H35NO12
  • Average mass661.652 Da
  • Monoisotopic mass661.215942 Da
  • ChemSpider ID21106457
  • defined stereocentres - 8 of 11 defined stereocentres


More details:





Date of deprecation: 13:53, Oct 13, 2011
Reason for deprecation: Deprecate record: Only partial stereochem - structure here does not match that currently displayed on Wikipedia (which is only listed datasource) or literature

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Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(1aS,5R,6R)-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,5,6,6a,7,9a-hexahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hy droxy-7-methoxy-5-methyl-1-naphthoate [ACD/IUPAC Name]
(1aS,5R,6R)-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,5,6,6a,7,9a-hexahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl-2-h ydroxy-7-methoxy-5-methyl-1-naphthoat [German] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 2-hydroxy-7-methoxy-5-methyl-, (1aS,5R,6R)-2,3,8,9-tetradehydro-6-[[2,6-dideoxy-2-(methylamino)-α-D-galactopyranosyl]oxy]-1a,5,6,6a,7,9a-hexahydro-1a-[(4S)-2-oxo-1,3- dioxolan-4-yl]cyclopenta[5,6]cyclonon[1,2-b]oxiren-5-yl ester [ACD/Index Name]
2-Hydroxy-7-méthoxy-5-méthyl-1-naphtoate de (1aS,5R,6R)-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,5,6,6a,7,9a-hexahydrocy clopenta[5,6]cyclonona[1,2-b]oxirén-5-yle [French] [ACD/IUPAC Name]
9014-02-2 [RN]
Zinostatin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 900.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.1±3.0 kJ/mol
Flash Point: 498.4±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 166.0±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 11.39
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 79.10
ACD/KOC (pH 7.4): 373.16
Polar Surface Area: 175 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 80.8±5.0 dyne/cm
Molar Volume: 435.0±5.0 cm3

Click to predict properties on the Chemicalize site


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