Actaplanin a

Structural Information

Molecular Formula

C₉₀H₁₀₁ClN₈O₄₀

SMILES

C[C@@H]1[C@H]([C@@H](CC(O1)OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)OC5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(C=CC(=C6)C(C(=O)N3)NC(=O)C7C8=CC(=C(C(=C8)OC9=C(C=C2C=C9)Cl)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC1=CC=C(CC2C(=O)NC(C3=CC(=C(C(=C3)OC3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)OC3=C(C=CC(=C3)C(C(=O)N2)N)O)C(=O)N7)C=C1)O)C(=O)OC)N)O

InChI

InChI=1S/C90H101ClN8O40/c1-29-47-18-35(19-48(29)131-87-74(116)70(112)66(108)53(25-100)133-87)61-83(122)97-62-36-20-51(128-38-9-4-31(5-10-38)14-43(80(119)95-61)94-81(120)59(93)32-6-12-45(106)49(17-32)130-47)78(138-90-79(73(115)69(111)56(28-103)136-90)139-89-76(118)72(114)68(110)55(27-102)135-89)52(21-36)129-46-13-8-34(16-41(46)91)77(137-57-24-42(92)65(107)30(2)127-57)64-85(124)98-63(86(125)126-3)40-22-37(104)23-50(132-88-75(117)71(113)67(109)54(26-101)134-88)58(40)39-15-33(7-11-44(39)105)60(82(121)99-64)96-84(62)123/h4-13,15-23,30,42-43,53-57,59-77,79,87-90,100-118H,14,24-28,92-93H2,1-3H3,(H,94,120)(H,95,119)(H,96,123)(H,97,122)(H,98,124)(H,99,121)/t30-,42-,43?,53-,54-,55-,56-,57?,59?,60?,61?,62?,63?,64?,65-,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77?,79-,87?,88?,89?,90?/m1/s1

InChIKey

BCXWYYWMAHVAHK-VNYVUCJKSA-N

Compound name

methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)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-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate

Related CIDs

• CID 76964197