Pudexacianinium
3-[(2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-3-[3-oxo-3-[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxy]propylamino]propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxy]propyl]propanamide
Molecular Identity
Pudexacianinium
3-[(2E)-2-[2-[3-[(E)-2-[1,1-dimethyl-3-[3-oxo-3-[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,41,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-40-yl]oxy]propylamino]propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]-N-[3-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxy]propyl]propanamide
PubChem CID: 155929096
2D Structure
Properties
C135H197N4O73+
Molecular Formula
3044.00
Molecular Weight
g/mol
3043.1859
Exact Mass
Da
-21
XLogP
Drug-like (Lipinski: < 5)
1160
TPSA
May have limited oral absorption
42
H-Bond Donors
74
H-Bond Acceptors
6610
Complexity
SMILES
Canonical SMILES
SMILES: CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCC(=O)NCCCOC4C(C5OC(C4OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)OC1C(C(C(O5)C(O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)CO)O)C=CC1=C(C(=CC=C2C(C3=C(N2CCC(=O)NCCCOC2C(C4C(OC2OC2C(OC(C(C2O)O)OC2C(OC(C(C2O)O)OC2C(OC(C(C2O)O)OC2C(OC(C(C2O)O)OC2C(OC(C(C2O)O)OC2C(OC(O4)C(C2O)O)CO)CO)CO)CO)CO)CO)CO)O)C=CC2=CC=CC=C23)(C)C)CCC1)OC)CIsomeric SMILES
SMILES: CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCC(=O)NCCCO[C@@H]4[C@H]([C@@H]5O[C@@H]([C@H]4O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@H](O5)[C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O)CO)O)/C=C/C1=C(C(=C/C=C/2\C(C3=C(N2CCC(=O)NCCCO[C@@H]2[C@H]([C@H]4[C@H](O[C@@H]2O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H](O4)[C@@H]([C@H]2O)O)CO)CO)CO)CO)CO)CO)CO)O)C=CC2=CC=CC=C23)(C)C)CCC1)OC)CSynonyms(13)
PudexacianiniumPudexacianinium ion8L74RU1KOYASP5354ASP-53542243793-21-5beta-Cyclodextrin, 2a-O-(3-aminopropyl)-, diamide with 3-(2-carboxyethyl)-2-(2-(3-(2-(3-(2-carboxyethyl)-1,3-dihydro-1,1-dimethyl-2H-benz(E)indol-2-ylidiene)ethylidene)-2-methoxy-1-cyclohexen-1-yl)ethylene)-1,1-dimethyl-1H-benz(E)indolium ion.BETA.-CYCLODEXTRIN, 2A-O-(3-AMINOPROPYL)-, DIAMIDE WITH 3-(2-CARBOXYETHYL)-2-(2-(3-(2-(3-(2-CARBOXYETHYL)-1,3-DIHYDRO-1,1-DIMETHYL-2H-BENZ(E)INDOL-2-YLIDIENE)ETHYLIDENE)-2-METHOXY-1-CYCLOHEXEN-1-YL)ETHYLENE)-1,1-DIMETHYL-1H-BENZ(E)INDOLIUM ION3-(3-((3-(CYCLOMALTOHEPTAOS-21-O-YL)PROPYL)AMINO)-3-OXOPROPYL)-2-((1E)-2-((3E)-3-((2E)-2-(3-(3-((3-(CYCLOMALTOHEPTAOS-21-O-YL)PROPYL)AMINO)-3-OXOPROPYL)-1,1-DIMETHYL-1,3-DIHYDRO-2H-BENZO(E)INDOL-2-YLIDENE)ETHYLIDENE)-2-METHOXYCYCLOHEX-1-EN-1-YL)ETHEN-1-YL)-1,1-DIMETHYL-1H-BENZO(E)INDOL-3-IUM IONRefChem:177166ASP 5354UNII-8L74RU1KOYPudexacianinium [WHO-DD]
Data from PubChem (NCBI)
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