(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)-36-[[4-[(4-butylphenyl)methylamino]butylamino]methyl]-15-chloro-18,32,35,37-tetrahydroxy-n-methyl-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),30,32,34,36,38,46-pentadecaene-40-carboxamide

Structural Information

Molecular Formula

C₉₀H₁₁₈ClN₁₃O₂₅

SMILES

CCCCC1=CC=C(C=C1)CNCCCCNCC2=C(C=C3[C@H](NC(=O)[C@@H]4[C@@H](C5=CC=C(C=C5)OC6=C(C7=CC(=C6)[C@H](C(=O)N[C@H](C8=CC(=C(C=C8)O)C3=C2O)C(=O)N4)NC(=O)[C@@H](NC(=O)[C@@H](C(C9=CC(=C(O7)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)NC)O

InChI

InChI=1S/C90H118ClN13O25/c1-10-11-14-44-15-17-45(18-16-44)38-97-27-12-13-28-98-39-53-58(107)34-52-66(73(53)110)51-30-47(21-25-57(51)106)67-84(118)104-71(87(121)102-69(52)83(117)96-9)76(127-64-36-89(6,93)79(113)42(4)122-64)46-19-23-50(24-20-46)124-60-32-49-33-61(77(60)129-88-78(75(112)74(111)62(40-105)126-88)128-65-37-90(7,94)80(114)43(5)123-65)125-59-26-22-48(31-54(59)91)72(109)70(103-81(115)55(95-8)29-41(2)3)86(120)99-56(35-63(92)108)82(116)100-68(49)85(119)101-67/h15-26,30-34,41-43,55-56,62,64-65,67-72,74-76,78-80,88,95,97-98,105-107,109-114H,10-14,27-29,35-40,93-94H2,1-9H3,(H2,92,108)(H,96,117)(H,99,120)(H,100,116)(H,101,119)(H,102,121)(H,103,115)(H,104,118)/t42-,43-,55+,56-,62+,64-,65-,67+,68+,69-,70+,71-,72?,74+,75-,76+,78+,79-,80-,88-,89-,90-/m0/s1

InChIKey

FCPZFARKBHRUEE-TYLGSNHQSA-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)-36-[[4-[(4-butylphenyl)methylamino]butylamino]methyl]-15-chloro-18,32,35,37-tetrahydroxy-N-methyl-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),30,32,34,36,38,46-pentadecaene-40-carboxamide

Related CIDs

• CID 16133711