Helvecardin b

Structural Information

Molecular Formula

C₈₄H₉₃Cl₂N₉O₃₁

SMILES

C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](O[C@@H]([C@H](C2O)O)CO)OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)C(NC(=O)[C@@H]([C@@H](C1=CC=C(O4)C=C1)O)NC(=O)C(C1=CC=C(C=C1)OC1C(C(C(C(O1)C)O)O)OC)NC)C1=CC(=C(C=C1)O)Cl)O)C(=O)O)O[C@H]1C[C@@H]([C@H]([C@@H](O1)C)O)N)Cl)N)O

InChI

InChI=1S/C84H93Cl2N9O31/c1-30-65(101)46(87)27-55(117-30)124-72-37-12-19-51(45(86)22-37)122-53-24-38-23-52(73(53)126-84-75(71(107)69(105)54(29-96)123-84)125-56-28-47(88)66(102)31(2)118-56)120-40-15-8-34(9-16-40)68(104)63(94-76(108)58(89-4)33-6-13-41(14-7-33)121-83-74(116-5)70(106)67(103)32(3)119-83)80(112)91-60(36-11-18-49(99)44(85)21-36)77(109)92-61(38)79(111)90-59-35-10-17-48(98)42(20-35)57-43(25-39(97)26-50(57)100)62(82(114)115)93-81(113)64(72)95-78(59)110/h6-26,30-32,46-47,54-56,58-72,74-75,83-84,89,96-107H,27-29,87-88H2,1-5H3,(H,90,111)(H,91,112)(H,92,109)(H,93,113)(H,94,108)(H,95,110)(H,114,115)/t30-,31-,32?,46-,47-,54+,55-,56-,58?,59+,60?,61+,62-,63+,64-,65-,66-,67?,68+,69+,70?,71?,72+,74?,75+,83?,84-/m0/s1

InChIKey

MVUXVKWQCKGLNW-IQJYUAOFSA-N

Compound name

(1S,2R,18R,19R,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-48-[(2S,3R,5S,6R)-3-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-19-[[2-[4-(4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxyphenyl]-2-(methylamino)acetyl]amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid

Related CIDs

• CID 16131169