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

Systemtic Name: 2-[[1,9,11-trimethoxy-3-methyl-5-[6-methyl-5-(methylamino)-3-oxidanyl-4-[3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-6,14-bis(oxidanyl)-8,13-bis(oxidanylidene)-5,6-dihydrobenzo[a]tetracen-2-yl]carbonylamino]propanoic acid Openeye Name: 2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid CAS Name: 2-[[[6,14-dihydroxy-5-[[3-hydroxy-6-methyl-5-(methylamino)-4-[(3,4,5-trihydroxy-2-oxanyl)oxy]-2-oxanyl]oxy]-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-2-yl]-oxomethyl]amino]propanoic acid IUPAC Name: 2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,9,11-trimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid Traditional Name: 2-[[6,14-dihydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-8,13-diketo-1,9,11-trimethoxy-3-methyl-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propionic acid Formula: C42H48N2O18 MolecularWeight: 868.83312

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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)OC)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)OC)O)O)O)OC7C(C(C(CO7)O)O)O)NC

Isomeric SMILES

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

InChI

InChI=1S/C42H48N2O18/c1-13-8-20-26(37(58-7)23(13)39(53)44-14(2)40(54)55)25-18(11-19-27(33(25)50)30(47)17-9-16(56-5)10-22(57-6)24(17)29(19)46)31(48)36(20)61-42-35(52)38(28(43-4)15(3)60-42)62-41-34(51)32(49)21(45)12-59-41/h8-11,14-15,21,28,31-32,34-36,38,41-43,45,48-52H,12H2,1-7H3,(H,44,53)(H,54,55)