Deprecated ChemSpider Record

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ChemSpider 2D Image | [(1S,1'S,3R,3'R,11R,11'R,14S,14'S)-18,18'-Dimethyl-13,13',17,17'-tetraoxo-3,3'-bi(15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0~1,12~.0~3,11~.0~4,9~]octadecane)-4,4',6,6',8,8'-hexaene-14,14'-diyl]bi s(methylene) diacetate | C34H32N6O8S4

[(1S,1'S,3R,3'R,11R,11'R,14S,14'S)-18,18'-Dimethyl-13,13',17,17'-tetraoxo-3,3'-bi(15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadecane)-4,4',6,6',8,8'-hexaene-14,14'-diyl]bi s(methylene) diacetate

  • Molecular FormulaC34H32N6O8S4
  • Average mass780.913 Da
  • Monoisotopic mass780.116455 Da
  • ChemSpider ID10258908

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Date of deprecation: 11:03, Feb 21, 2014
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

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

Density: 1.7±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.830
Molar Refractivity: 196.1±0.0 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3064.97
ACD/KOC (pH 5.5): 10892.70
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3066.03
ACD/KOC (pH 7.4): 10896.47
Polar Surface Area: 259 Å2
Polarizability: 77.7±0.0 10-24cm3
Surface Tension: 107.1±0.0 dyne/cm
Molar Volume: 446.5±0.0 cm3

Click to predict properties on the Chemicalize site


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