Schembl13980845

Structural Information

Molecular Formula

C₈₆H₁₄₄N₂₆O₃₆

SMILES

CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)OC(=O)NCCCCCCNC(=O)CN(CCN(CC(=O)NCCCCCCNC(=O)O[C@@H]([C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)NC(=N)N)NC(=O)C)[C@@H](CO)O)CC(=O)NCCCCCCNC(=O)O[C@@H]([C@H]3[C@@H]([C@H](C=C(O3)C(=O)O)NC(=N)N)NC(=O)C)[C@@H](CO)O)CC(=O)NCCCCCCNC(=O)O[C@@H]([C@H]4[C@@H]([C@H](C=C(O4)C(=O)O)NC(=N)N)NC(=O)C)[C@@H](CO)O)C(=O)O)NC(=N)N

InChI

InChI=1S/C86H144N26O36/c1-43(117)103-63-47(107-79(87)88)31-55(75(129)130)141-71(63)67(51(121)39-113)145-83(137)99-25-17-9-5-13-21-95-59(125)35-111(36-60(126)96-22-14-6-10-18-26-100-84(138)146-68(52(122)40-114)72-64(104-44(2)118)48(108-80(89)90)32-56(142-72)76(131)132)29-30-112(37-61(127)97-23-15-7-11-19-27-101-85(139)147-69(53(123)41-115)73-65(105-45(3)119)49(109-81(91)92)33-57(143-73)77(133)134)38-62(128)98-24-16-8-12-20-28-102-86(140)148-70(54(124)42-116)74-66(106-46(4)120)50(110-82(93)94)34-58(144-74)78(135)136/h31-34,47-54,63-74,113-116,121-124H,5-30,35-42H2,1-4H3,(H,95,125)(H,96,126)(H,97,127)(H,98,128)(H,99,137)(H,100,138)(H,101,139)(H,102,140)(H,103,117)(H,104,118)(H,105,119)(H,106,120)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H4,87,88,107)(H4,89,90,108)(H4,91,92,109)(H4,93,94,110)/t47-,48-,49-,50-,51+,52+,53+,54+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+/m0/s1

InChIKey

SDTMJDNLBIREMB-GKLOAXJKSA-N

Compound name

(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[6-[[2-[[2-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-2-oxoethyl]-[2-[bis[2-[6-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-4-carbamimidamido-6-carboxy-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]hexylamino]-2-oxoethyl]amino]ethyl]amino]acetyl]amino]hexylcarbamoyloxy]-2,3-dihydroxypropyl]-4-carbamimidamido-3,4-dihydro-2H-pyran-6-carboxylic acid

Related CIDs

• CID 16134001