(2R)-2-[[(5S,6S)-11-methoxy-3-methyl-5-[(2S,3R,4S,5S,6R)-6-methyl-3,5-bis(oxidanyl)-4-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-1,6,9,14-tetrakis(oxidanyl)-8,13-bis(oxidanylidene)-5,6-dihydrobenzo[a]tetracen-2-yl]carbonylamino]butanedioic acid

Systemtic Name: (2R)-2-[[(5S,6S)-11-methoxy-3-methyl-5-[(2S,3R,4S,5S,6R)-6-methyl-3,5-bis(oxidanyl)-4-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-1,6,9,14-tetrakis(oxidanyl)-8,13-bis(oxidanylidene)-5,6-dihydrobenzo[a]tetracen-2-yl]carbonylamino]butanedioic acid Openeye Name: (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]butanedioic acid CAS Name: (2R)-2-[[[(5S,6S)-5-[[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-2-yl]-oxomethyl]amino]butanedioic acid IUPAC Name: (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]butanedioic acid Traditional Name: (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-8,13-diketo-11-methoxy-3-methyl-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]succinic acid Formula: C40H41NO21 MolecularWeight: 871.74764

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C3=C(C4=C(C(=C(C=C24)C)C(=O)NC(CC(=O)O)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)OC7C(C(C(CO7)O)O)O)O

Isomeric SMILES

C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)N[C@H](CC(=O)O)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O

InChI

InChI=1S/C40H41NO21/c1-10-4-16-24(31(51)21(10)37(55)41-17(38(56)57)8-20(44)45)23-14(7-15-25(32(23)52)28(48)13-5-12(58-3)6-18(42)22(13)27(15)47)29(49)35(16)61-40-34(54)36(26(46)11(2)60-40)62-39-33(53)30(50)19(43)9-59-39/h4-7,11,17,19,26,29-30,33-36,39-40,42-43,46,49-54H,8-9H2,1-3H3,(H,41,55)(H,44,45)(H,56,57)/t11-,17-,19-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1