(1s,2r,18s,19r,22r,34s,40r)-2-[(2r,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,16-dichloro-64-[(2s,3r,4r,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-18,26,31,43,44,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazadecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid

Structural Information

Molecular Formula

C₈₈H₉₉Cl₂N₉O₃₅

SMILES

CC(C)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=CC=C2OC4=C(C=C(C=C4)[C@H]([C@H]5C(=O)NC(C6=C(C(=CC(=C6)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C8=C(C(=CC(=C8)[C@H](C(=O)N5)NC(=O)CNC(=O)[C@@H]9C1=CC(=CC(=C1)OC1=C(C=CC(=C1)[C@H](C(=O)N[C@H]([C@H](C1=C(C=C(O3)C=C1)Cl)O)C(=O)N9)N)O)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O

InChI

InChI=1S/C88H99Cl2N9O35/c1-33(2)9-6-4-5-7-12-58(108)94-67-75(116)72(113)56(31-101)131-87(67)134-79-51-10-8-11-52(79)128-50-18-14-36(22-47(50)90)78(133-86-66(93-34(3)103)74(115)71(112)55(30-100)130-86)68-84(123)97-64(85(124)125)44-26-40(105)27-54(129-88-77(118)76(117)73(114)57(32-102)132-88)60(44)45-21-38(23-49(107)69(45)110)63(82(121)99-68)95-59(109)29-92-81(120)62-37-19-39(104)25-42(20-37)127-53-24-35(13-17-48(53)106)61(91)80(119)98-65(83(122)96-62)70(111)43-16-15-41(126-51)28-46(43)89/h8,10-11,13-28,33,55-57,61-68,70-78,86-88,100-102,104-107,110-118H,4-7,9,12,29-32,91H2,1-3H3,(H,92,120)(H,93,103)(H,94,108)(H,95,109)(H,96,122)(H,97,123)(H,98,119)(H,99,121)(H,124,125)/t55-,56-,57-,61-,62+,63-,64?,65-,66-,67-,68+,70+,71-,72-,73-,74-,75-,76+,77+,78-,86+,87+,88+/m1/s1

InChIKey

IFIXYWFNCPZABG-LYYLGOBCSA-N

Compound name

(1S,2R,18S,19R,22R,34S,40R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,16-dichloro-64-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-18,26,31,43,44,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazadecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylic acid

Related CIDs

• CID 46173320