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ChemSpider 2D Image | (1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.0~1,8~]tetradec-6-yl {[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetate | C30H47NO4S

(1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetate

  • Molecular FormulaC30H47NO4S
  • Average mass517.763 Da
  • Monoisotopic mass517.322571 Da
  • ChemSpider ID5293659
  • defined stereocentres - 10 of 11 defined stereocentres


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Date of deprecation: 15:36, Jan 14, 2015
Reason for deprecation: Deprecate record: Retapamulin has fully-defined stereochemistry.

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

(1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetate [ACD/IUPAC Name]
(1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl-{[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetat [German] [ACD/IUPAC Name]
(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradec-6-yl {[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetate
(1S,2R,3S,4S,6R,7R,8R,14R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradec-6-yl-{[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acetat [German]
{[(1R,5S)-8-Méthyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acétate de (1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tétraméthyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tétradéc-6-yle [French] [ACD/IUPAC Name]
{[(1R,5S)-8-méthyl-8-azabicyclo[3.2.1]oct-3-yl]sulfanyl}acétate de (1S,2R,3S,4S,6R,7R,8R,14R)-4-éthényl-3-hydroxy-2,4,7,14-tétraméthyl-9-oxotricyclo[5.4.3.01,8]tétradéc-6-yle
acetic acid, [[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester
Acetic acid, 2-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl es ter [ACD/Index Name]
(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0�,8]tetradecan-6-yl 2-{[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl}acetate
(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecan-6-yl 2-{[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]sulfanyl}acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SB-275833 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 594.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.7±6.0 kJ/mol
Flash Point: 313.6±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 145.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 5.25
ACD/KOC (pH 5.5): 15.04
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 9.22
ACD/KOC (pH 7.4): 26.40
Polar Surface Area: 92 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 48.8±5.0 dyne/cm
Molar Volume: 443.7±5.0 cm3

Click to predict properties on the Chemicalize site