Deprecated ChemSpider Record

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ChemSpider 2D Image | (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-Amino-2-oxoethyl)-48-({2-O-[(4xi)-3-amino-2,3,6-trideoxy-3-methyl-alpha-L-threo-hexopyranosyl]-beta-D-glucopyranosyl}oxy)-5,15-dichloro-2,18,32,35,37-pentahydroxy
32,34,36,38,46,49-pentadecaene-40-carboxylic acid | C66H75Cl2N9O24

(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-Amino-2-oxoethyl)-48-({2-O-[(4ξ)-3-amino-2,3,6-trideoxy-3-methyl-α-L-threo-hexopyranosyl]-β-D-glucopyranosyl}oxy)-5,15-dichloro-2,18,32,35,37-pentahydroxy -19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30, 32,34,36,38,46,49-pentadecaene-40-carboxylic acid

  • Molecular FormulaC66H75Cl2N9O24
  • Average mass1449.254 Da
  • Monoisotopic mass1447.430176 Da
  • ChemSpider ID10482187
  • defined stereocentres - 17 of 18 defined stereocentres

More details:

Date of deprecation: 10:18, May 28, 2014
Reason for deprecation: Deprecate record: Missing stereochemistry on one stereocentre.

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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

(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-Amino-2-oxoethyl)-48-({2-O-[(4ξ)-3-amino-2,3,6-tridesoxy-3-methyl-α-L-threo-hexopyranosyl]-β-D-glucopyranosyl}oxy)-5,15-dichlor-2,18,32,35,37-pentahydroxy -19-[(N-methyl-D-leucyl)amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30, 32,34,36,38,46,49-pentadecaen-40-carbonsäure [German] [ACD/IUPAC Name]

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

Density: 1.7±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
Molar Refractivity: 350.8±0.0 cm3
#H bond acceptors: 33
#H bond donors: 21
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: -1.44
ACD/LogD (pH 5.5): -4.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 530 Å2
Polarizability: 139.1±0.0 10-24cm3
Surface Tension: 105.1±0.0 dyne/cm
Molar Volume: 874.7±0.0 cm3

Click to predict properties on the Chemicalize site

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