410077-94-0

Structural Information

Molecular Formula

C₈₇H₁₀₁Cl₂N₁₁O₂₆

SMILES

C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC=C(O4)C=C1)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)NC7=O)C(=O)O)O)CNCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O

InChI

InChI=1S/C87H101Cl2N11O26/c1-36(2)24-52(93-7)78(111)99-67-69(105)44-17-23-56(51(89)26-44)122-58-28-45-27-57(74(58)126-85-75(72(108)71(107)59(35-101)123-85)125-62-32-87(6,92)77(110)38(4)120-62)121-47-20-14-42(15-21-47)73(124-61-31-86(5,91)76(109)37(3)119-61)68-83(116)98-66(84(117)118)49-29-55(103)50(34-94-33-39-8-10-40(11-9-39)41-12-18-46(88)19-13-41)70(106)63(49)48-25-43(16-22-54(48)102)64(80(113)100-68)97-81(114)65(45)96-79(112)53(30-60(90)104)95-82(67)115/h8-23,25-29,36-38,52-53,59,61-62,64-69,71-73,75-77,85,93-94,101-103,105-110H,24,30-35,91-92H2,1-7H3,(H2,90,104)(H,95,115)(H,96,112)(H,97,114)(H,98,116)(H,99,111)(H,100,113)(H,117,118)/t37-,38-,52+,53-,59+,61-,62-,64+,65+,66-,67+,68-,69+,71+,72-,73+,75+,76-,77-,85?,86-,87-/m0/s1

InChIKey

XRBKNTXSBQXXGW-GFQXXHTISA-N

Compound name

(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(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-36-[[[4-(4-chlorophenyl)phenyl]methylamino]methyl]-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-pentadecaene-40-carboxylic acid

Related CIDs

• CID 16133976