Ristocetin psi-aglycone

Structural Information

Molecular Formula

C₆₆H₆₂N₈O₂₁

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)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=CC=C2C=C8)O)OC9=CC=C(C=C9)[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)N6)O)O)C(=O)OC)N)O

InChI

InChI=1S/C66H62N8O21/c1-25-41(78)17-31-19-43(25)94-44-18-29(8-15-40(44)77)49(68)60(83)73-54-57(81)27-4-10-34(11-5-27)92-45-20-32-21-46(58(45)82)93-35-12-6-28(7-13-35)59(95-47-24-38(67)56(80)26(2)91-47)55-65(88)72-53(66(89)90-3)37-22-33(75)23-42(79)48(37)36-16-30(9-14-39(36)76)50(61(84)74-55)69-63(86)52(32)70-62(85)51(31)71-64(54)87/h4-23,26,38,47,49-57,59,75-82H,24,67-68H2,1-3H3,(H,69,86)(H,70,85)(H,71,87)(H,72,88)(H,73,83)(H,74,84)/t26-,38+,47-,49+,50+,51-,52+,53-,54+,55-,56-,57+,59+/m0/s1

InChIKey

QNLJJDWHVHYPKQ-SOGKJUJDSA-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-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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 16131419