5-[21-[(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-11,13,23,25,29,35,37,41-octamethyl-6,8,10,12,14,16,18,20,24,28,34,36-dodecakis(oxidanyl)-42-oxidanylidene-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-oxidanyl-N-(2-piperazin-1-ylethyl)hexanamide

Systemtic Name: 5-[21-[(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-11,13,23,25,29,35,37,41-octamethyl-6,8,10,12,14,16,18,20,24,28,34,36-dodecakis(oxidanyl)-42-oxidanylidene-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-oxidanyl-N-(2-piperazin-1-ylethyl)hexanamide Openeye Name: 5-[6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide CAS Name: 5-[6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-[2-(1-piperazinyl)ethyl]hexanamide IUPAC Name: 5-[6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazin-1-ylethyl)hexanamide Traditional Name: 5-[6,8,10,12,14,16,18,20,24,28,34,36-dodecahydroxy-42-keto-11,13,23,25,29,35,37,41-octamethyl-21-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]-4-hydroxy-N-(2-piperazinoethyl)hexanamide Formula: C67H119N3O22 MolecularWeight: 1318.66866

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC=C(C(=O)OC(CC=CC(CC(CC(C(C(C(C(CC(CC(CC(C(C=C(C(C(C=CC(C(C=CCCC(C(C1O)C)O)C)O)C)O)C)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)O)C)O)O)O)C(C)C(CCC(=O)NCCN3CCNCC3)O)C

Isomeric SMILES

CC1CCC=C(C(=O)OC(CC=CC(CC(CC(C(C(C(C(CC(CC(CC(C(C=C(C(C(C=CC(C(C=CCCC(C(C1O)C)O)C)O)C)O)C)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)O)C)O)O)O)C(C)C(CCC(=O)NCCN3CCNCC3)O)C

InChI

InChI=1S/C67H119N3O22/c1-37-14-10-11-18-51(77)43(7)61(84)38(2)15-12-16-40(4)66(89)90-56(42(6)52(78)22-23-59(82)69-26-29-70-27-24-68-25-28-70)19-13-17-46(72)31-47(73)33-53(79)44(8)62(85)45(9)54(80)34-48(74)32-49(75)35-55(81)57(30-41(5)60(83)39(3)20-21-50(37)76)91-67-65(88)64(87)63(86)58(36-71)92-67/h10,13-14,16-17,20-21,30,37-39,42-58,60-65,67-68,71-81,83-88H,11-12,15,18-19,22-29,31-36H2,1-9H3,(H,69,82)/t37?,38?,39?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58-,60?,61?,62?,63-,64+,65+,67+/m1/s1