(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S,4S,6R)-6-[[(1S,3S)-10-methoxy-3,5,12-tris(oxidanyl)-3-(2-oxidanylethanoyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-oxidanyl-oxan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-azanyl-2-[[(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S,4S,6R)-6-[[(1S,3S)-10-methoxy-3,5,12-tris(oxidanyl)-3-(2-oxidanylethanoyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-oxidanyl-oxan-4-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxo-butanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(1S)-1-(hydroxymethyl)-2-[[(1S)-1-(hydroxymethyl)-2-[[(1S)-1-(hydroxymethyl)-2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]tetrahydropyran-4-yl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]pentanediamid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-1,4-dioxobutyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-N-[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxy-1-oxoethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-oxanyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-keto-butanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(1S)-2-[[(1S)-2-[[(1S)-2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-glycoloyl-3,5,12-trihydroxy-6,11-diketo-10-methoxy-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyl-tetrahydropyran-4-yl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-1-methylol-ethyl]glutaramide Formula: C69H95N13O27 MolecularWeight: 1538.5635

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC2CC(OC(C2O)C)OC3CC(CC4=C(C5=C(C(=C34)O)C(=O)C6=C(C5=O)C=CC=C6OC)O)(C(=O)CO)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]2C[C@@H](O[C@H]([C@H]2O)C)O[C@H]3C[C@@](CC4=C(C5=C(C(=C34)O)C(=O)C6=C(C5=O)C=CC=C6OC)O)(C(=O)CO)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)N

InChI

InChI=1S/C69H95N13O27/c1-5-29(2)54(82-62(99)36(10-6-7-18-70)74-60(97)35(71)20-48(73)91)68(105)81-43(27-86)65(102)77-39(19-31-12-14-32(88)15-13-31)63(100)75-37(16-17-47(72)90)61(98)78-41(25-84)66(103)80-42(26-85)67(104)79-40(24-83)64(101)76-38-21-49(108-30(3)55(38)92)109-45-23-69(106,46(89)28-87)22-34-51(45)59(96)53-52(57(34)94)56(93)33-9-8-11-44(107-4)50(33)58(53)95/h8-9,11-15,29-30,35-43,45,49,54-55,83-88,92,94,96,106H,5-7,10,16-28,70-71H2,1-4H3,(H2,72,90)(H2,73,91)(H,74,97)(H,75,100)(H,76,101)(H,77,102)(H,78,98)(H,79,104)(H,80,103)(H,81,105)(H,82,99)/t29-,30-,35-,36-,37-,38-,39-,40-,41-,42-,43-,45-,49-,54-,55+,69-/m0/s1