Molecules/[(19S)-10,19-diethyl-7-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-19-yl] 2-[[2-[2-[3-[2,3-bis[2-[2-[[2-[[(19S)-10,19-diethyl-7-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-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]propoxy]-2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-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-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]acetate
[(19S)-10,19-diethyl-7-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-19-yl] 2-[[2-[2-[3-[2,3-bis[2-[2-[[2-[[(19S)-10,19-diethyl-7-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-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]propoxy]-2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-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-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]acetate
[(19S)-10,19-diethyl-7-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-19-yl] 2-[[2-[2-[3-[2,3-bis[2-[2-[[2-[[(19S)-10,19-diethyl-7-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-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]propoxy]-2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-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-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]acetate
Molecular Identity
[(19S)-10,19-diethyl-7-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-19-yl] 2-[[2-[2-[3-[2,3-bis[2-[2-[[2-[[(19S)-10,19-diethyl-7-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-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]propoxy]-2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-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-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]acetate
[(19S)-10,19-diethyl-7-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-19-yl] 2-[[2-[2-[3-[2,3-bis[2-[2-[[2-[[(19S)-10,19-diethyl-7-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-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]propoxy]-2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-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-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]acetate
PubChem CID: 59443782
2D Structure
Properties
C118H122N12O37
Molecular Formula
2300.30
Molecular Weight
g/mol
2299.8067
Exact Mass
Da
3.6
XLogP
Drug-like (Lipinski: < 5)
624
TPSA
May have limited oral absorption
8
H-Bond Donors
41
H-Bond Acceptors
5800
Complexity
SMILES
Canonical SMILES
SMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)OC(=O)CNC(=O)COCCOCC(COCC(COCCOCC(=O)NCC(=O)OC5(C6=C(COC5=O)C(=O)N7CC8=C(C9=C(C=CC(=C9)O)N=C8C7=C6)CC)CC)OCCOCC(=O)NCC(=O)OC3(C4=C(COC3=O)C(=O)N3CC5=C(C6=C(C=CC(=C6)O)N=C5C3=C4)CC)CC)OCCOCC(=O)NCC(=O)OC3(C4=C(COC3=O)C(=O)N3CC5=C(C6=C(C=CC(=C6)O)N=C5C3=C4)CC)CC)C2=NC2=C1C=C(C=C2)OIsomeric SMILES
SMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)CNC(=O)COCCOCC(COCC(COCCOCC(=O)NCC(=O)O[C@]5(C6=C(COC5=O)C(=O)N7CC8=C(C9=C(C=CC(=C9)O)N=C8C7=C6)CC)CC)OCCOCC(=O)NCC(=O)O[C@]3(C4=C(COC3=O)C(=O)N3CC5=C(C6=C(C=CC(=C6)O)N=C5C3=C4)CC)CC)OCCOCC(=O)NCC(=O)O[C@]3(C4=C(COC3=O)C(=O)N3CC5=C(C6=C(C=CC(=C6)O)N=C5C3=C4)CC)CC)C2=NC2=C1C=C(C=C2)OSynonyms(6)
EZN-2208Firtecan pegol (USAN/INN)SCHEMBL13215450SCHEMBL29379361GLXC-24255D10464
Data from PubChem (NCBI)
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Molecular Structure
[(19S)-10,19-diethyl-7-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-19-yl] 2-[[2-[2-[3-[2,3-bis[2-[2-[[2-[[(19S)-10,19-diethyl-7-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-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]propoxy]-2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-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-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]propoxy]ethoxy]acetyl]amino]acetate
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