Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.


ChemSpider 2D Image | 2'-[(12S,19S,26E,27R)-26-ethylidene-12,27-bis[(1R)-1-hydroxyethyl]-14,21,29-trioxo-19-(propan-2-yl)-10,17,24,32-tetrathia-6,13,20,28,33,34,35,36-octaazahexacyclo[28.2.1.1~8,11~.1~15,18~.1~22,25~.0~2,7~]hexatriaconta-1(33),2,4,6,8,11(36),15,18(35),22,25(34),30-undecaen-5-yl]-N-[(2E)-1-{[(2R)-2-hydroxypropyl]amino}-1-oxobut-2-en-2-yl]-2,4'-bi-1,3-thiazole-4-carboxamide | C47H48N12O8S6

2'-[(12S,19S,26E,27R)-26-ethylidene-12,27-bis[(1R)-1-hydroxyethyl]-14,21,29-trioxo-19-(propan-2-yl)-10,17,24,32-tetrathia-6,13,20,28,33,34,35,36-octaazahexacyclo[28.2.1.18,11.115,18.122,25.02,7]hexatriaconta-1(33),2,4,6,8,11(36),15,18(35),22,25(34),30-undecaen-5-yl]-N-[(2E)-1-{[(2R)-2-hydroxypropyl]amino}-1-oxobut-2-en-2-yl]-2,4'-bi-1,3-thiazole-4-carboxamide

  • Molecular FormulaC47H48N12O8S6
  • Average mass1101.350 Da
  • Monoisotopic mass1100.204224 Da
  • ChemSpider ID21486198
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:





Date of deprecation: 13:00, Oct 22, 2013
Reason for deprecation: Deprecate record: there are no supporting data sources.

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

2'-[(12S,19S,26E,27R)-26-ethylidene-12,27-bis[(1R)-1-hydroxyethyl]-14,21,29-trioxo-19-(propan-2-yl)-10,17,24,32-tetrathia-6,13,20,28,33,34,35,36-octaazahexacyclo[28.2.1.18,11.115,18.122,25.02,7]hexatriaconta-1(33),2,4,6,8,11(36),15,18(35),22,25(34),30-undecaen-5-yl]-N-[(2E)-1-{[(2R)-2-hydroxypropyl]amino}-1-oxobut-2-en-2-yl]-2,4'-bi-1,3-thiazole-4-carboxamide

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

Density: 1.4±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 284.5±0.0 cm3
#H bond acceptors: 20
#H bond donors: 8
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.43
ACD/KOC (pH 5.5): 159.96
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.43
ACD/KOC (pH 7.4): 159.88
Polar Surface Area: 466 Å2
Polarizability: 112.8±0.0 10-24cm3
Surface Tension: 67.1±0.0 dyne/cm
Molar Volume: 773.6±0.0 cm3

Click to predict properties on the Chemicalize site






Advertisement