Aflastatin a

Structural Information

Molecular Formula

C₆₂H₁₁₅NO₂₄

SMILES

CCCCCCCCC[C@H](C[C@]1([C@H]([C@H]([C@@H]([C@H](O1)C[C@H]([C@@H]([C@H]([C@@H]([C@H](C[C@H](C[C@H](C[C@H]([C@H](C)[C@H]([C@@H](C)[C@H](C[C@H]([C@H](C)[C@H]([C@@H](C)[C@H]([C@H](C)[C@@H]([C@H](C[C@H](C)C[C@H](C)/C=C(\C)/C(=C\2/C(=O)[C@H](N(C2=O)C)C)/O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C62H115NO24/c1-12-13-14-15-16-17-18-19-38(64)28-62(86)60(84)59(83)57(81)47(87-62)27-46(72)56(80)58(82)55(79)45(71)25-40(66)23-39(65)24-41(67)32(5)50(74)33(6)42(68)26-43(69)34(7)51(75)35(8)52(76)36(9)53(77)44(70)22-30(3)20-29(2)21-31(4)49(73)48-54(78)37(10)63(11)61(48)85/h21,29-30,32-47,50-53,55-60,64-77,79-84,86H,12-20,22-28H2,1-11H3/b31-21+,49-48+/t29-,30+,32-,33-,34-,35+,36-,37+,38+,39+,40-,41+,42-,43+,44-,45-,46+,47+,50+,51+,52+,53-,55+,56-,57+,58-,59-,60-,62-/m0/s1

InChIKey

VAQYWUJSXJULKR-YLMXTBCDSA-N

Compound name

(3E,5R)-3-[(E,4S,6R,8S,9S,10S,11R,12R,13R,14S,15R,17S,18S,19R,20S,21R,23R,25S,27S,28R,29S,30S,31R)-1,8,9,11,13,15,17,19,21,23,25,27,28,29,30,31-hexadecahydroxy-2,4,6,10,12,14,18,20-octamethyl-32-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxy-6-[(2R)-2-hydroxyundecyl]oxan-2-yl]dotriacont-2-enylidene]-1,5-dimethylpyrrolidine-2,4-dione

Related CIDs

• CID 54687501