Deprecated ChemSpider Record

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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


  • 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.

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  • 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

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