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

Systemtic Name: (2S)-2-[[(5S,6R)-13-azanyl-11-methoxy-3-methyl-5-[(2S,3R,4S,5S,6R)-6-methyl-5-(methylamino)-3-oxidanyl-4-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-1,6,8-tris(oxidanyl)-9,14-bis(oxidanylidene)-5,6-dihydrobenzo[a]tetracen-2-yl]carbonylamino]propanoic acid Openeye Name: (2S)-2-[[(5S,6R)-13-amino-1,6,8-trihydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-methoxy-3-methyl-9,14-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid CAS Name: (2S)-2-[[[(5S,6R)-13-amino-1,6,8-trihydroxy-5-[[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-11-methoxy-3-methyl-9,14-dioxo-5,6-dihydrobenzo[a]tetracen-2-yl]-oxomethyl]amino]propanoic acid IUPAC Name: (2S)-2-[[(5S,6R)-13-amino-1,6,8-trihydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-9,14-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid Traditional Name: (2S)-2-[[(5S,6R)-13-amino-1,6,8-trihydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-9,14-diketo-11-methoxy-3-methyl-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propionic acid Formula: C40H45N3O17 MolecularWeight: 839.7952

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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(C)C(=O)O)O)C(=O)C5=C(C6=CC(=CC(=O)C6=C(C5=C3)O)OC)N)O)O)OC7C(C(C(CO7)O)O)O)NC

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](C)C(=O)O)O)C(=O)C5=C(C6=CC(=CC(=O)C6=C(C5=C3)O)OC)N)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC

InChI

InChI=1S/C40H45N3O17/c1-11-6-18-24(31(49)21(11)37(53)43-12(2)38(54)55)23-16(9-17-25(32(23)50)26(41)15-7-14(56-5)8-19(44)22(15)28(17)46)29(47)35(18)59-40-34(52)36(27(42-4)13(3)58-40)60-39-33(51)30(48)20(45)10-57-39/h6-9,12-13,20,27,29-30,33-36,39-40,42,45-49,51-52H,10,41H2,1-5H3,(H,43,53)(H,54,55)/t12-,13+,20+,27-,29+,30-,33+,34+,35-,36-,39-,40-/m0/s1