(2r)-n-[(1s,2r,19r,22s,25r,28r,40s)-2-[(2r,4s,5r,6s)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-48-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-[(2s,4s,5r,6s)-5-hydroxy-4,6-dimethyl-4-(2-oxidohydrazinyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-40-[3-[(4-octylphenyl)methoxyamino]-2-oxopropanoyl]-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-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide

Structural Information

Molecular Formula

C₉₀H₁₁₄ClN₁₂O₂₈

SMILES

CCCCCCCCC1=CC=C(C=C1)CONCC(=O)C(=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)NN[O-])O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)C(=O)N2)O

InChI

InChI=1S/C90H114ClN12O28/c1-9-10-11-12-13-14-15-44-16-18-45(19-17-44)40-123-95-38-59(108)74(111)70-53-33-50(105)34-58(107)67(53)52-29-47(22-26-57(52)106)68-84(118)101-72(87(121)99-70)77(129-65-36-89(6,93)80(114)42(4)124-65)46-20-24-51(25-21-46)126-61-31-49-32-62(78(61)131-88-79(76(113)75(112)63(39-104)128-88)130-66-37-90(7,102-103-122)81(115)43(5)125-66)127-60-27-23-48(30-54(60)91)73(110)71(100-82(116)55(94-8)28-41(2)3)86(120)96-56(35-64(92)109)83(117)97-69(49)85(119)98-68/h16-27,29-34,41-43,55-56,63,65-66,68-73,75-77,79-81,88,94-95,102-107,110,112-115H,9-15,28,35-40,93H2,1-8H3,(H2,92,109)(H,96,120)(H,97,117)(H,98,119)(H,99,121)(H,100,116)(H,101,118)/q-1/t42-,43-,55+,56-,63+,65-,66-,68+,69+,70-,71+,72-,73?,75+,76-,77+,79+,80-,81-,88-,89-,90-/m0/s1

InChIKey

WPQQUUJYFIKYEH-FWIKAHNYSA-N

Compound name

(2R)-N-[(1S,2R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5R,6S)-5-hydroxy-4,6-dimethyl-4-(2-oxidohydrazinyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-40-[3-[(4-octylphenyl)methoxyamino]-2-oxopropanoyl]-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-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide

Related CIDs

• CID 16134004