ContaminantDB: Triptorelin pamoate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:46:14 UTC

Update Date

2026-04-06 10:58:37 UTC

Accession Number

CHEM019037

Identification

Common Name

Triptorelin pamoate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-N-[(2S)-5-Carbamimidamido-1-[(2R)-2-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-{[(2R)-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-3-yl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-4-methylpentanimidate; 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylate	Generator
Decapeptyl depot	MeSH
Pamoate, triptorelin	MeSH
Triptorelin	MeSH
6-D-Tryptophan-luteinizing hormone-releasing factor (pig)	MeSH
Decapeptyl LP	MeSH
Embonate, triptorelin	MeSH
Ferring brand OF triptorelin acetate	MeSH
Trimestral, decapeptyl	MeSH
Decapeptyl	MeSH
Ipsen brand OF triptorelin embonate	MeSH
Triptorelin ipsen brand	MeSH
Beaufour brand OF triptorelin	MeSH
Decapeptyl trimestral	MeSH
Ipsen brand OF triptorelin	MeSH
Trelstar	MeSH
Beaufour brand OF triptorelin embonate	MeSH
Triptorelin beaufour brand	MeSH
Watson brand OF triptorelin embonate	MeSH
D-TRP-6-lH-RH	MeSH
Triptorelin embonate	MeSH
Triptorelin pamoate	MeSH
Triptorelin pamoic acid	Generator

Chemical Formula

C₈₇H₉₈N₁₈O₁₉

Average Molecular Mass

1699.848 g/mol

Monoisotopic Mass

1698.726 g/mol

CAS Registry Number

124508-66-3

IUPAC Name

Not Available

Traditional Name

(2S)-N-[(2S)-5-carbamimidamido-1-[(2R)-2-[(C-hydroxycarbonimidoylmethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-{[(2R)-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-(3H-imidazol-4-yl)propylidene]amino}-3-(1H-indol-3-yl)propylidene]amino}propylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino}-4-methylpentanimidic acid; pamoic acid

SMILES

OC(=O)C1=CC2=CC=CC=C2C(CC2=C(O)C(=CC3=CC=CC=C23)C(O)=O)=C1O.[H][C@@](CO)(N=C(O)[C@]([H])(CC1=CNC2=CC=CC=C12)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)=N[C@]([H])(CC1=CNC2=CC=CC=C12)C(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

InChI Identifier

InChI=1S/C64H82N18O13.C23H16O6/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69);1-10,24-25H,11H2,(H,26,27)(H,28,29)/t44-,45-,46-,47-,48+,49-,50-,51-,52+;/m0./s1

InChI Key

ZBVJFYPGLGEMIN-IKNXIQPFSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
Leucine or derivatives
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Triptan
2-naphthol
N-substituted-alpha-amino acid
Naphthalene
Alpha-amino acid or derivatives
Salicylic acid or derivatives
Amphetamine or derivatives
3-alkylindole
Hydroxybenzoic acid
Indole or derivatives
Indole
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty amide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Substituted pyrrole
2-pyrrolidone
Pyrrolidone
Benzenoid
N-acyl-amine
Fatty acyl
Azole
Heteroaromatic compound
Imidazole
Vinylogous acid
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Primary carboxylic acid amide
Lactam
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Primary alcohol
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Alcohol
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	1.73	ALOGPS
logP	2.78	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
pKa (Strongest Basic)	11.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	520.32 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	368.63 m³·mol⁻¹	ChemAxon
Polarizability	137.84 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-e350e73b51476c7cea57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-e350e73b51476c7cea57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000009000-e350e73b51476c7cea57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000009000-ba86caacc1ea494003d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000009000-ba86caacc1ea494003d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0000009000-ba86caacc1ea494003d5	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

60196291

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Triptorelin pamoate (CHEM019037)

Structure for CHEM019037: Triptorelin pamoate