ChemSpider 2D Image | (2S,5S,8S,11S,14S,17S,20S,23S,26S,32S,35R,40R,43S,46S,49S,52S,55S,58S)-35,40-Diamino-20,23-bis(4-aminobutyl)-46-benzyl-2,5,8,14,17,26-hexakis(3-carbamimidamidopropyl)-58-[(3S,9S,12S)-12-carboxy-1,4,7,
10-tetrahydroxy-9-(hydroxymethyl)-3-isobutyl-14-methyl-2,5,8,11-tetraazapentadeca-1,4,7,10-tetraen-1-yl]-4,7,10,13,16,19,22,25,28,31,34,41,44,47,50,53,56-heptadecahydroxy-32,55-bis(4-hydroxybenzyl)-49
-(2-hydroxy-2-iminoethyl)-11-(3-hydroxy-3-iminopropyl)-43,52-bis(hydroxymethyl)-37,38-dithia-3,6,9,12,15,18,21,24,27,30,33,42,45,48,51,54,57-heptadecaazahenhexaconta-3,6,9,12,15,18,21,24,27,30,33,41,4
4,47,50,53,56-heptadecaene-1,61-dioic acid | C120H199N45O34S2

(2S,5S,8S,11S,14S,17S,20S,23S,26S,32S,35R,40R,43S,46S,49S,52S,55S,58S)-35,40-Diamino-20,23-bis(4-aminobutyl)-46-benzyl-2,5,8,14,17,26-hexakis(3-carbamimidamidopropyl)-58-[(3S,9S,12S)-12-carboxy-1,4,7, 10-tetrahydroxy-9-(hydroxymethyl)-3-isobutyl-14-methyl-2,5,8,11-tetraazapentadeca-1,4,7,10-tetraen-1-yl]-4,7,10,13,16,19,22,25,28,31,34,41,44,47,50,53,56-heptadecahydroxy-32,55-bis(4-hydroxybenzyl)-49 -(2-hydroxy-2-iminoethyl)-11-(3-hydroxy-3-iminopropyl)-43,52-bis(hydroxymethyl)-37,38-dithia-3,6,9,12,15,18,21,24,27,30,33,42,45,48,51,54,57-heptadecaazahenhexaconta-3,6,9,12,15,18,21,24,27,30,33,41,4 4,47,50,53,56-heptadecaene-1,61-dioic acid

  • Molecular FormulaC120H199N45O34S2
  • Average mass2880.275 Da
  • Monoisotopic mass2878.466797 Da
  • ChemSpider ID57642197
  • defined stereocentres - 21 of 21 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

949100-39-4 [RN]
Delcasertib

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

Density: 1.5±0.1 g/cm3
Boiling Point: 2192.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 394.2±3.0 kJ/mol
Flash Point: 1279.5±37.1 °C
Index of Refraction: 1.687
Molar Refractivity: 708.8±0.5 cm3
#H bond acceptors: 79
#H bond donors: 65
#Freely Rotating Bonds: 108
#Rule of 5 Violations: 4
ACD/LogP: 8.43
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 1512 Å2
Polarizability: 281.0±0.5 10-24cm3
Surface Tension: 73.5±7.0 dyne/cm
Molar Volume: 1860.3±7.0 cm3

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