PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Cetrorelix | C70H92ClN17O14

Cetrorelix

  • Molecular FormulaC70H92ClN17O14
  • Average mass1431.038 Da
  • Monoisotopic mass1429.669800 Da
  • ChemSpider ID10482082
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(2S)-N-[(2R)-1-Amino-1-oxopropan-2-yl]-1-[(2S,5S,8R,11S,14S,17R,20R,23R)-2-(3-carbamimidamidopropyl)-8-[3-(carbamoylamino)propyl]-20-(4-chlorobenzyl)-11-(4-hydroxybenzyl)-14-(hydroxymethyl)-5-isobutyl-23-(2-naphthylmethyl)-4,7,10,13,16,19,22,25-octaoxo-17-(pyridin-3-ylmethyl)-3,6,9,12,15,18,21,24-octaazahexacosan-1-oyl]pyrrolidine-2-carboxamide (non-preferred name)
120287-85-6 [RN]
6661
Cetrorelix [INN]
cetrorelixum [Latin] [INN]
D-Alaninamide, N-acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N5-(aminocarbonyl)-D-ornithyl-L-leucyl-L-arginyl-L-prolyl- [ACD/Index Name]
N-Acetyl-3-(2-naphthalenyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N5-(aminocarbonyl)-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide
N-Acetyl-3-(2-naphthyl)-D-alanyl-4-chlor-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N5-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamid [German] [ACD/IUPAC Name]
N-Acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(3-pyridinyl)-D-alanyl-L-seryl-L-tyrosyl-N5-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide [ACD/IUPAC Name]
N-Acetyl-3-(2-naphthyl)-D-alanyl-4-chloro-D-phenylalanyl-3-(pyridin-3-yl)-D-alanyl-L-seryl-L-tyrosyl-N5-carbamoyl-D-ornithyl-L-leucyl-L-arginyl-L-prolyl-D-alaninamide
More...

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

SB 75 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A synthetic ten-membered oligopeptide comprising <element>N</element>-acetyl-3-(naphthalen-2-yl)-<stereo>D</stereo>-alanyl, 4-chloro-<stereo>D</stereo>-phenylalanyl, 3-(pyridin-3-yl)-<stereo>D</stereo >-alanyl, <stereo>L</stereo>-seryl, <stereo>L</stereo>-tyrosyl, N<smallsup>5</smallsup>-carbamoyl-<stereo>D</stereo>-ornithyl, <stereo>L</stereo>-leucyl, <stereo>L</stereo>-arginyl, <stereo>L</stereo> -prolyl, and <stereo>D</stereo>-alaninamide residues coupled in sequence. A gonadotrophin-releasing hormone (GnRH) antagonist, it is used for treatment of infertility and of hormone-sensitive cancers of the prostate and breast. ChEBI CHEBI:59224

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 373.9±0.5 cm3
#H bond acceptors: 31
#H bond donors: 20
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 3
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 496 Å2
Polarizability: 148.2±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 1003.4±7.0 cm3

Click to predict properties on the Chemicalize site






Advertisement