3-[[(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)-15-chloro-40-[3-(dimethylamino)propylcarbamoyl]-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),30,32,34,36,38,46-pentadecaen-36-yl]methylamino]propyl-decyl-dimethylazanium

Structural Information

Molecular Formula

C₉₄H₁₃₆ClN₁₄O₂₅

SMILES

CCCCCCCCCC[N+](C)(C)CCCNCC1=C(C=C2[C@H](NC(=O)[C@@H]3[C@@H](C4=CC=C(C=C4)OC5=C(C6=CC(=C5)[C@H](C(=O)N[C@H](C7=CC(=C(C=C7)O)C2=C1O)C(=O)N3)NC(=O)[C@@H](NC(=O)[C@@H](C(C8=CC(=C(O6)C=C8)Cl)O)NC(=O)[C@@H](CC(C)C)NC)CC(=O)N)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)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)NCCCN(C)C)O

InChI

InChI=1S/C94H135ClN14O25/c1-13-14-15-16-17-18-19-20-34-109(11,12)35-22-31-100-45-57-62(112)41-56-70(77(57)115)55-37-51(25-29-61(55)111)71-88(123)107-75(91(126)105-73(56)87(122)101-32-21-33-108(9)10)80(132-68-43-93(6,97)83(118)48(4)127-68)50-23-27-54(28-24-50)129-64-39-53-40-65(81(64)134-92-82(79(117)78(116)66(46-110)131-92)133-69-44-94(7,98)84(119)49(5)128-69)130-63-30-26-52(38-58(63)95)76(114)74(106-85(120)59(99-8)36-47(2)3)90(125)102-60(42-67(96)113)86(121)103-72(53)89(124)104-71/h23-30,37-41,47-49,59-60,66,68-69,71-76,78-80,82-84,92,99-100,110,114,116-119H,13-22,31-36,42-46,97-98H2,1-12H3,(H11-,96,101,102,103,104,105,106,107,111,112,113,115,120,121,122,123,124,125,126)/p+1/t48-,49-,59+,60-,66+,68-,69-,71+,72+,73-,74+,75-,76?,78+,79-,80+,82+,83-,84-,92-,93-,94-/m0/s1

InChIKey

DJFBJEVEDPYCIK-XPBUQUILSA-O

Compound name

3-[[(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)-15-chloro-40-[3-(dimethylamino)propylcarbamoyl]-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),30,32,34,36,38,46-pentadecaen-36-yl]methylamino]propyl-decyl-dimethylazanium

Related CIDs

• CID 5279969