Molecular Identity
Camptosar
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;trihydrate;hydrochloride
PubChem CID: 60837
Irinotecan hydrochloride hydrate is a hydrate that is the trihydrate form of irinotecan hydrochloride. Onivyde is used in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an antineoplastic agent, a prodrug, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an apoptosis inducer. It contains an irinotecan hydrochloride (anhydrous).
2D Structure
Properties
C33H45ClN4O9
Molecular Formula
677.20
Molecular Weight
g/mol
676.2875
Exact Mass
Da
116
TPSA
Good oral absorption (< 140 A²)
5
H-Bond Donors
11
H-Bond Acceptors
1200
Complexity
SMILES
Canonical SMILES
SMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.O.O.O.ClIsomeric SMILES
SMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.O.O.O.ClSynonyms(20)
CamptosarIrinotecan hydrochloride hydrateCHEBI:90881RefChem:148744(4S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl (1,4'-bipiperidine)-1'-carboxylate monohydrochloride trihydrateIRINOTECAN HYDROCHLORIDE Trihydrate136572-09-3Irinotecan Hcl TrihydrateCPT-11 TrihydrateMFCD01765731Irinotecan (hydrochloride trihydrate)(+)-7-Ethyl-10-hydroxycamptothecine 10-(1,4'-bipiperidine)-1'-carboxylate, monohydrochloride, trihydrateIRINOTECAN HYDROCHLORIDE [ORANGE BOOK](S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate hydrochloride trihydrate[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;trihydrate;hydrochloride
Data from PubChem (NCBI)
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