Ristocetin b

Structural Information

Molecular Formula

C₈₄H₉₂N₈O₃₅

SMILES

C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(C=CC(=C6)[C@H](C(=O)N3)NC(=O)[C@H]7C8=CC(=C(C(=C8)OC9=CC=C2C=C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)OC1=CC=C(C=C1)[C@H]([C@@H]1C(=O)N[C@@H](C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N1)N)O)C)O)C(=O)N7)O)O)C(=O)OC)N)O

InChI

InChI=1S/C84H92N8O35/c1-28-45(97)18-35-20-46(28)122-47-19-33(9-16-44(47)96)55(86)75(109)91-60-64(100)31-5-11-38(12-6-31)120-49-21-36-22-50(74(49)127-84-72(108)69(105)66(102)52(125-84)27-117-82-70(106)67(103)63(99)30(3)119-82)121-39-13-7-32(8-14-39)73(126-53-25-42(85)62(98)29(2)118-53)61-80(114)90-59(81(115)116-4)41-23-37(94)24-48(123-83-71(107)68(104)65(101)51(26-93)124-83)54(41)40-17-34(10-15-43(40)95)56(76(110)92-61)87-78(112)58(36)88-77(111)57(35)89-79(60)113/h5-24,29-30,42,51-53,55-73,82-84,93-108H,25-27,85-86H2,1-4H3,(H,87,112)(H,88,111)(H,89,113)(H,90,114)(H,91,109)(H,92,110)/t29-,30-,42+,51+,52+,53-,55+,56+,57-,58+,59-,60+,61-,62-,63-,64+,65+,66+,67+,68-,69-,70+,71-,72+,73+,82+,83+,84-/m0/s1

InChIKey

YECWLNHQVUKZLG-LHYOAFRFSA-N

Compound name

methyl (1S,2R,18R,19R,22R,34S,37R,40R,52S)-22-amino-2-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,49-pentahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-47-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-64-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate

Related CIDs

• CID 16132273
• CID 90478637