Deprecated ChemSpider Record

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ChemSpider 2D Image | (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy]-7-m
ethoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name) | C38H69NO13

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy]-7-m ethoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name)

  • Molecular FormulaC38H69NO13
  • Average mass747.953 Da
  • Monoisotopic mass747.476868 Da
  • ChemSpider ID49399
  • defined stereocentres - 10 of 18 defined stereocentres

More details:

Date of deprecation: 17:14, Jul 16, 2013
Reason for deprecation: Deprecate record: Missing stereochemistry in rings caused by conversion of structure to InChI - clearly not what the data sources were trying to depict.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

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

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy]-7-m ethoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecan-2,10-dion (non-preferred name) [German] [ACD/IUPAC Name]
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[4-(Dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-14-ethyl-12,13-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy]-7-m ethoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione (non-preferred name) [ACD/IUPAC Name]
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[4-(Diméthylamino)-3-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-14-éthyl-12,13-dihydroxy-4-[(5-hydroxy-4-méthoxy-4,6-diméthyltétrahydro-2H-pyran-2-yl)oxy]-7-m éthoxy-3,5,7,9,11,13-hexaméthyloxacyclotétradécane-2,10-dione (non-preferred name) [French] [ACD/IUPAC Name]

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

A-56268 [DBID]
AIDS211184 [DBID]
AIDS-211184 [DBID]
DRG-0099 [DBID]
TE-031 [DBID]

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

Density: 1.2±0.0 g/cm3
Boiling Point: 805.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 133.4±0.0 kJ/mol
Flash Point: 440.9±0.0 °C
Index of Refraction: 1.526
Molar Refractivity: 194.0±0.0 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.82
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 14.31
ACD/KOC (pH 7.4): 143.48
Polar Surface Area: 183 Å2
Polarizability: 76.9±0.0 10-24cm3
Surface Tension: 48.7±0.0 dyne/cm
Molar Volume: 631.9±0.0 cm3

Click to predict properties on the Chemicalize site

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