(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,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]pentanediamide

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,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]pentanediamide 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-[[(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]pentanediamide 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,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]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,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]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-[[(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]glutaramide Formula: C63H85N11O23 MolecularWeight: 1364.4089

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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)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]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/C63H85N11O23/c1-5-27(2)50(74-58(89)34(10-6-7-18-64)68-56(87)33(65)20-44(67)81)62(93)73-39(25-76)61(92)71-37(19-29-12-14-30(78)15-13-29)59(90)69-35(16-17-43(66)80)57(88)72-38(24-75)60(91)70-36-21-45(96-28(3)51(36)82)97-41-23-63(94,42(79)26-77)22-32-47(41)55(86)49-48(53(32)84)52(83)31-9-8-11-40(95-4)46(31)54(49)85/h8-9,11-15,27-28,33-39,41,45,50-51,75-78,82,84,86,94H,5-7,10,16-26,64-65H2,1-4H3,(H2,66,80)(H2,67,81)(H,68,87)(H,69,90)(H,70,91)(H,71,92)(H,72,88)(H,73,93)(H,74,89)/t27-,28-,33-,34-,35-,36-,37-,38-,39-,41-,45-,50-,51+,63-/m0/s1