N-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-7-methoxy-2,5,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracen-2-yl]-2-oxidanyl-ethylidene]-3-[4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenyl]propanamide

Systemtic Name: N-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-7-methoxy-2,5,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracen-2-yl]-2-oxidanyl-ethylidene]-3-[4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenyl]propanamide Openeye Name: N-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxy-ethylidene]-3-[4-[3-(2-amino-2-oxo-ethyl)sulfanyl-2,5-dioxo-pyrrolidin-1-yl]phenyl]propanamide CAS Name: N-[1-[(2S,4S)-4-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]-3-[4-[3-[(2-amino-2-oxoethyl)thio]-2,5-dioxo-1-pyrrolidinyl]phenyl]propanamide IUPAC Name: N-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]-3-[4-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]propanamide Traditional Name: N-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,5,12-trihydroxy-6,11-diketo-7-methoxy-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxy-ethylidene]-3-[4-[3-[(2-amino-2-keto-ethyl)thio]-2,5-diketo-pyrrolidino]phenyl]propionamide Formula: C42H44N4O14S MolecularWeight: 860.88216

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NC(=O)CCC6=CC=C(C=C6)N7C(=O)CC(C7=O)SCC(=O)N)CO)O)N)O

Isomeric SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NC(=O)CCC6=CC=C(C=C6)N7C(=O)CC(C7=O)SCC(=O)N)CO)O)N)O

InChI

InChI=1S/C42H44N4O14S/c1-18-36(51)23(43)12-31(59-18)60-25-15-42(57,14-22-33(25)40(55)35-34(38(22)53)37(52)21-4-3-5-24(58-2)32(21)39(35)54)27(16-47)45-29(49)11-8-19-6-9-20(10-7-19)46-30(50)13-26(41(46)56)61-17-28(44)48/h3-7,9-10,18,23,25-26,31,36,47,51,53,55,57H,8,11-17,43H2,1-2H3,(H2,44,48)/t18-,23-,25-,26?,31-,36+,42-/m0/s1