Teichoplanin deriv.

Structural Information

Molecular Formula

C₈₉H₁₀₀Cl₂N₁₀O₃₂

SMILES

CC(C)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)NC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O

InChI

InChI=1S/C89H100Cl2N10O32/c1-34(2)9-7-5-6-8-10-61(110)96-69-75(115)72(112)59(32-103)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(94-35(3)105)74(114)71(111)58(31-102)129-87)70-86(124)100-67(82(120)93-4)46-29-43(107)30-55(128-89-77(117)76(116)73(113)60(33-104)131-89)62(46)45-23-38(13-15-50(45)108)64(83(121)101-70)98-85(123)66(41)99-84(122)65-40-21-42(106)28-44(22-40)125-54-25-37(12-16-51(54)109)63(92)81(119)95-49(80(118)97-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,102-104,106-109,111-117H,5-10,20,31-33,92H2,1-4H3,(H,93,120)(H,94,105)(H,95,119)(H,96,110)(H,97,118)(H,98,123)(H,99,122)(H,100,124)(H,101,121)/t49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1

InChIKey

IHWPDRVXDXRNIU-RLDSMAAISA-N

Compound name

(1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-amino-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(8-methylnonanoylamino)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-N-methyl-21,35,38,54,56,59-hexaoxo-47-[(2R,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),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide

Related CIDs

• CID 16204750