Hirtellin c

Structural Information

Molecular Formula

C₈₂H₅₆O₅₂

SMILES

C1[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)OC5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H]([C@H]7[C@@H](COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O[C@H]6OC(=O)C2=CC(=C(C(=C2)OC2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O

InChI

InChI=1S/C82H56O52/c83-27-1-17(2-28(84)47(27)96)71(111)129-67-65-41(15-121-75(115)21-9-32(88)50(99)56(105)43(21)45-23(77(117)127-65)11-34(90)52(101)58(45)107)124-81-69(67)131-79(119)25-13-36(92)54(103)60(109)62(25)123-40-8-20(5-31(87)49(40)98)74(114)134-82-70(132-80(120)26-14-37(93)55(104)61(110)63(26)126-64-38(94)6-19(7-39(64)95)73(113)133-81)68(130-72(112)18-3-29(85)48(97)30(86)4-18)66-42(125-82)16-122-76(116)22-10-33(89)51(100)57(106)44(22)46-24(78(118)128-66)12-35(91)53(102)59(46)108/h1-14,41-42,65-70,81-110H,15-16H2/t41-,42-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1

InChIKey

OTEFXTOHJNWBLY-QHNYOMBNSA-N

Compound name

[(11R,12S,13R,31R,33S,50R,51S,52R,70R,72S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,57,58,59,62,63,64,77,78-docosahydroxy-9,15,28,35,48,54,67,74-octaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34,41,49,53,68,71,73-dodecaoxatridecacyclo[73.2.2.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,72.052,70.055,60.061,66]octaconta-1(77),3,5,7,16,18,20,22,24,26,36,38,40(80),42,44,46,55,57,59,61,63,65,75,78-tetracosaen-51-yl] 3,4,5-trihydroxybenzoate

Related CIDs

• CID 16130408