(2-adamantylamino)methyl-amino-dichloro-pentahydroxy-[3-hydroxy-5-[2-hydroxy-5-(5-oxo-1-phenyl-2-thioxo-imidazolidin-4-yl)phenoxy]phenyl]-pentaoxo-[?]carboxylic acid

Structural Information

Molecular Formula

C₇₆H₆₇Cl₂N₉O₁₈S

SMILES

C1[C@H](C(=O)NC(C(=O)N[C@@H]2C3=CC(=C(C(=C3)OC4=C(C=C(C=C4)[C@H]([C@H]5C(=O)N[C@@H](C6=CC(=C(C(=C6C7=C(C=CC(=C7)[C@H](C(=O)N5)NC2=O)O)O)CNC8C9CC2CC(C9)CC8C2)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl)C1=CC(=CC(=C1)OC1=C(C=CC(=C1)C1C(=O)N(C(=S)N1)C1=CC=CC=C1)O)O)N

InChI

InChI=1S/C76H67Cl2N9O18S/c77-47-19-31-6-12-53(47)104-56-26-40-27-57(68(56)94)105-54-13-9-36(24-48(54)78)66(92)65-73(99)84-64(75(101)102)45-29-52(91)46(30-80-59-37-15-32-14-33(17-37)18-38(59)16-32)67(93)58(45)44-23-34(7-10-50(44)89)60(70(96)85-65)82-72(98)62(40)83-71(97)61(81-69(95)49(79)20-31)39-21-42(88)28-43(22-39)103-55-25-35(8-11-51(55)90)63-74(100)87(76(106)86-63)41-4-2-1-3-5-41/h1-13,19,21-29,32-33,37-38,49,59-66,80,88-94H,14-18,20,30,79H2,(H,81,95)(H,82,98)(H,83,97)(H,84,99)(H,85,96)(H,86,106)(H,101,102)/t32?,33?,37?,38?,49-,59?,60-,61?,62-,63?,64+,65+,66-/m1/s1

InChIKey

KANGTWPHUIJOLO-XSOACVSXSA-N

Compound name

(1S,2R,19R,25R,28R,40S)-36-[(2-adamantylamino)methyl]-19-amino-5,15-dichloro-2,32,35,37,48-pentahydroxy-22-[3-hydroxy-5-[2-hydroxy-5-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)phenoxy]phenyl]-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),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

Related CIDs

• CID 16204755