[9-[2-carboxy-4-[[(1R,2R)-1-[[(2S,4R)-1-methyl-4-propyl-pyrrolidin-2-yl]carbonylamino]-1-[(3R,4S,5R,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]propan-2-yl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

Systemtic Name: [9-[2-carboxy-4-[[(1R,2R)-1-[[(2S,4R)-1-methyl-4-propyl-pyrrolidin-2-yl]carbonylamino]-1-[(3R,4S,5R,6R)-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]propan-2-yl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium Openeye Name: [9-[2-carboxy-4-[[(1R,2R)-1-methyl-2-[[(2S,4R)-1-methyl-4-propyl-pyrrolidine-2-carbonyl]amino]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium CAS Name: [9-[2-carboxy-4-[[[(1R,2R)-1-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]-oxomethyl]amino]-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)-2-oxanyl]propan-2-yl]amino]-oxomethyl]phenyl]-6-(dimethylamino)-3-xanthenylidene]-dimethylammonium IUPAC Name: [9-[2-carboxy-4-[[(1R,2R)-1-[[(2S,4R)-1-methyl-4-propylpyrrolidine-2-carbonyl]amino]-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propan-2-yl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium Traditional Name: [9-[2-carboxy-4-[[(1R,2R)-1-methyl-2-[[(2S,4R)-1-methyl-4-propyl-prolyl]amino]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydropyran-2-yl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium Formula: C43H56N5O9S+ MolecularWeight: 818.99784

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)NC(=O)C3=CC(=C(C=C3)C4=C5C=CC(=[N+](C)C)C=C5OC6=C4C=CC(=C6)N(C)C)C(=O)O

Isomeric SMILES

CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H](C2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)NC(=O)C3=CC(=C(C=C3)C4=C5C=CC(=[N+](C)C)C=C5OC6=C4C=CC(=C6)N(C)C)C(=O)O

InChI

InChI=1S/C43H55N5O9S/c1-9-10-23-17-31(48(7)21-23)41(53)45-35(39-37(50)36(49)38(51)43(57-39)58-8)22(2)44-40(52)24-11-14-27(30(18-24)42(54)55)34-28-15-12-25(46(3)4)19-32(28)56-33-20-26(47(5)6)13-16-29(33)34/h11-16,18-20,22-23,31,35-39,43,49-51H,9-10,17,21H2,1-8H3,(H2-,44,45,52,53,54,55)/p+1/t22-,23-,31+,35-,36+,37-,38-,39?,43-/m1/s1