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 | (1R,4R,7R,10S,13R,16S,19R,22S)-10-(1H-Indol-3-ylmethyl)-13-isobutyl-7,16,19,22-tetraisopropyl-4-(sulfanylmethyl)-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosane-2,5,8,11,14,17,20-heptone | C43H67N9O7S2

(1R,4R,7R,10S,13R,16S,19R,22S)-10-(1H-Indol-3-ylmethyl)-13-isobutyl-7,16,19,22-tetraisopropyl-4-(sulfanylmethyl)-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosane-2,5,8,11,14,17,20-heptone

  • Molecular FormulaC43H67N9O7S2
  • Average mass886.178 Da
  • Monoisotopic mass885.460510 Da
  • ChemSpider ID57427034
  • defined stereocentres - 8 of 9 defined stereocentres


More details:





Date of deprecation: 10:29, Jul 29, 2016
Reason for deprecation: Deprecate record: Structure contains an erroneous extra cysteine.

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

(1R,4R,7R,10S,13R,16S,19R,22S)-10-(1H-Indol-3-ylmethyl)-13-isobutyl-7,16,19,22-tetraisopropyl-4-(sulfanylmethyl)-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosan-2,5,8,11,14,17,20-hepton [German] [ACD/IUPAC Name]
(1R,4R,7R,10S,13R,16S,19R,22S)-10-(1H-Indol-3-ylmethyl)-13-isobutyl-7,16,19,22-tetraisopropyl-4-(sulfanylmethyl)-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosane-2,5,8,11,14,17,20-heptone [ACD/IUPAC Name]
(1R,4R,7R,10S,13R,16S,19R,22S)-10-(1H-Indol-3-ylméthyl)-13-isobutyl-7,16,19,22-tétraisopropyl-4-(sulfanylméthyl)-24-thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosane-2,5,8,11,14,17,20-heptone [French] [ACD/IUPAC Name]
24-Thia-3,6,9,12,15,18,21,26-octaazabicyclo[21.2.1]hexacosane-2,5,8,11,14,17,20-heptone, 10-(1H-indol-3-ylmethyl)-4-(mercaptomethyl)-7,16,19,22-tetrakis(1-methylethyl)-13-(2-methylpropyl)-, (1R,4R,7R, 10S,13R,16S,19R,22S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1244.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 186.2±3.0 kJ/mol
Flash Point: 706.2±34.3 °C
Index of Refraction: 1.520
Molar Refractivity: 240.4±0.3 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 22.96
ACD/KOC (pH 5.5): 292.84
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.36
ACD/KOC (pH 7.4): 425.39
Polar Surface Area: 296 Å2
Polarizability: 95.3±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 790.7±3.0 cm3

Click to predict properties on the Chemicalize site