Simmitecan
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-8-prop-2-enyl-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;hydrochloride
Molecular Identity
Simmitecan
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-8-prop-2-enyl-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;hydrochloride
PubChem CID: 71587955
2D Structure
Properties
C34H39ClN4O6
Molecular Formula
635.10
Molecular Weight
g/mol
634.2558
Exact Mass
Da
113
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
8
H-Bond Acceptors
1250
Complexity
SMILES
Canonical SMILES
SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CC=C)OC(=O)N6CCC(CC6)N7CCCCC7)N=C4C3=C2)O.ClIsomeric SMILES
SMILES: CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CC=C)OC(=O)N6CCC(CC6)N7CCCCC7)N=C4C3=C2)O.ClSynonyms(19)
SimmitecanSimmitecan hydrochloride1247847-78-4T4H02O147G(1,4'-Bipiperidine)-1'-carboxylic acid, (4S)-4-ethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-10-(2-propen-1-yl)-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, hydrochloride (1:1)RefChem:1830859-allyl-10-piperidyl piperidine formyloxy-camptothecinUNII-T4H02O147GSimmitecan (hydrochloride)Simmitecan [WHO-DD]orb1738343CHEMBL4297325SCHEMBL29409441Simmitecan hydrochloride [WHO-DD]DA-57874
Data from PubChem (NCBI)
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