Schembl235186

Structural Information

Molecular Formula

C₉₈H₁₁₃N₇O₄₃

SMILES

C[C@H]1[C@@H]([C@@H](C[C@H](O1)O[C@H]2[C@H]3CC[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=C9CC1=C(C=CC(=C1)[C@H]([C@@H]1C(=O)N[C@@H](C3=CC(=C(C(=C3)OC3=C(C=CC(=C3)[C@H](C(=O)N1)N)O)C)O)C(=O)N7)O)OC9=C(C1=C8CC3=C(O1)C=CC2=C3)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[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)C(=O)OC)N)O

InChI

InChI=1S/C98H113N7O43/c1-30-50(111)20-39-22-54(30)138-55-21-33(5-12-49(55)110)63(100)88(127)105-67-70(115)35-7-13-52-37(15-35)18-44-62-45-19-38-16-36(8-14-53(38)140-84(45)87(83(44)139-52)148-98-86(78(123)74(119)59(144-98)29-135-94-80(125)75(120)69(114)32(3)137-94)147-97-85(77(122)73(118)58(27-107)143-97)146-95-79(124)71(116)51(112)28-134-95)82(145-60-25-46(99)68(113)31(2)136-60)47-10-9-41(93(132)133-4)42-23-40(108)24-56(141-96-81(126)76(121)72(117)57(26-106)142-96)61(42)43-17-34(6-11-48(43)109)64(89(128)101-47)102-91(130)66(62)104-90(129)65(39)103-92(67)131/h5-8,11-17,20-24,31-32,41,46-47,51,57-60,63-82,85-86,94-98,106-126H,9-10,18-19,25-29,99-100H2,1-4H3,(H,101,128)(H,102,130)(H,103,131)(H,104,129)(H,105,127)/t31-,32+,41-,46+,47+,51-,57+,58-,59-,60+,63+,64+,65-,66+,67+,68-,69+,70+,71-,72+,73-,74-,75-,76-,77+,78+,79+,80-,81-,82+,85+,86-,94-,95+,96+,97-,98+/m0/s1

InChIKey

SGAHMTIMAXYJKX-WDPGOHCNSA-N

Compound name

methyl (1R,2R,20R,21R,24R,36S,39R,42R,54S)-24-amino-2-[(2S,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-11-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-20,28,33,46,51-pentahydroxy-32-methyl-23,37,40,58,62-pentaoxo-49-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-30,66,67-trioxa-22,38,41,57,61-pentazatridecacyclo[40.14.2.221,36.13,7.16,10.19,39.112,16.115,19.125,29.131,35.143,47.048,53.013,60]octahexaconta-3(68),4,6,9,11,13(60),15,17,19(65),25(64),26,28,31(63),32,34,43(59),44,46,48(53),49,51-henicosaene-54-carboxylate

Related CIDs

• CID 20055110