Gonadorelin hydrochlorideProduct ingredient for Gonadorelin

Name
Gonadorelin hydrochloride
Drug Entry
Gonadorelin

Gonadorelin is another name for gonadotropin-releasing hormone (GnRH). It is a synthetic decapeptide prepared using solid phase peptide synthesis. GnRH is responsible for the release of follicle stimulating hormone and leutinizing hormone from the anterior pituitary.

Accession Number
DBSALT000982
Structure
Synonyms
Gonadorelin HCl
UNII
3PFC574ITA
CAS Number
51952-41-1
Weight
Average: 1218.77
Monoisotopic: 1217.5497033
Chemical Formula
C55H76ClN17O13
InChI Key
CXLJLMYFZCNNQA-HBBGHHHDSA-N
InChI
InChI=1S/C55H75N17O13.ClH/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)61-25-44(56)75)66-46(77)26-62-47(78)39(20-30-11-13-34(74)14-12-30)68-52(83)42(27-73)71-51(82)40(22-32-21-31-7-3-4-8-35(31)64-32)70-50(81)41(23-33-24-59-28-63-33)69-48(79)36-15-16-45(76)65-36;/h3-4,7-8,11-14,21,24,28-29,36-43,64,73-74H,5-6,9-10,15-20,22-23,25-27H2,1-2H3,(H2,56,75)(H,59,63)(H,61,84)(H,62,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,79)(H,70,81)(H,71,82)(H4,57,58,60);1H/t36-,37-,38-,39-,40-,41-,42-,43-;/m0./s1
IUPAC Name
(2S)-N-[(2S)-5-carbamimidamido-1-[(2S)-2-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-[(2-{[(2S)-2-{[(2S)-1,3-dihydroxy-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-3-(1H-imidazol-5-yl)propylidene]amino}-3-(1H-indol-2-yl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-4-methylpentanimidic acid hydrochloride
SMILES
Cl.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CC2=CC=CC=C2N1)N=C(O)[C@]([H])(CC1=CN=CN1)N=C(O)[C@]1([H])CCC(O)=N1)C(O)=N[C@@]([H])(CC1=CC=C(O)C=C1)C(O)=NCC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=NCC(O)=N
ChemSpider
32702167
Wikipedia
Gonadorelin
Predicted Properties
PropertyValueSource
Water Solubility0.0498 mg/mLALOGPS
logP1.11ALOGPS
logP0.15Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)2.79Chemaxon
pKa (Strongest Basic)11.9Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count27Chemaxon
Hydrogen Donor Count18Chemaxon
Polar Surface Area504.53 Å2Chemaxon
Rotatable Bond Count31Chemaxon
Refractivity328.42 m3·mol-1Chemaxon
Polarizability122.85 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon