(1s,2r,19r,22s,25r,28r,40s)-2-[(2r,4s,5r,6s)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2s,3r,4s,5s,6r)-3-[(2r,4s,5r,6s)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-n-[(4-butylphenyl)methyl]-15-chloro-18,32,35,37-tetrahydroxy-19-[[(2r)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide

Structural Information

Molecular Formula

C₈₄H₁₀₄ClN₁₁O₂₅

SMILES

CCCCC1=CC=C(C=C1)CNC(=O)[C@@H]2C3=C(C(=CC(=C3)O)O)C4=C(C=CC(=C4)[C@@H]5C(=O)N[C@@H]([C@@H](C6=CC=C(C=C6)OC7=C(C8=CC(=C7)[C@H](C(=O)N5)NC(=O)[C@@H](NC(=O)[C@@H](C(C9=CC(=C(O8)C=C9)Cl)O)NC(=O)[C@@H](CC(C)C)NC)CC(=O)N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)C(=O)N2)O

InChI

InChI=1S/C84H104ClN11O25/c1-9-10-11-39-12-14-40(15-13-39)34-90-77(109)64-48-29-45(98)30-53(100)61(48)47-25-42(18-22-52(47)99)62-78(110)96-66(81(113)94-64)70(119-59-32-83(6,87)73(105)37(4)114-59)41-16-20-46(21-17-41)116-55-27-44-28-56(71(55)121-82-72(69(104)68(103)57(35-97)118-82)120-60-33-84(7,88)74(106)38(5)115-60)117-54-23-19-43(26-49(54)85)67(102)65(95-75(107)50(89-8)24-36(2)3)80(112)91-51(31-58(86)101)76(108)92-63(44)79(111)93-62/h12-23,25-30,36-38,50-51,57,59-60,62-70,72-74,82,89,97-100,102-106H,9-11,24,31-35,87-88H2,1-8H3,(H2,86,101)(H,90,109)(H,91,112)(H,92,108)(H,93,111)(H,94,113)(H,95,107)(H,96,110)/t37-,38-,50+,51-,57+,59-,60-,62+,63+,64-,65+,66-,67?,68+,69-,70+,72+,73-,74-,82-,83-,84-/m0/s1

InChIKey

RSANQELHPNLRRW-SSRIBXMESA-N

Compound name

(1S,2R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-N-[(4-butylphenyl)methyl]-15-chloro-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide

Related CIDs

• CID 16134002