562105-17-3

Structural Information

Molecular Formula

C₈₆H₉₄Cl₂N₁₂O₂₁

SMILES

CCCCC1=CC=C(C=C1)CN[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=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@@H]1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC=C(O4)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)C(=O)NCCCN(C)C)O)O

InChI

InChI=1S/C86H94Cl2N12O21/c1-7-8-11-41-12-14-43(15-13-41)40-92-72-74(107)75(108)77(85(116)91-27-10-29-100(5)6)121-86(72)120-76-62-34-47-35-63(76)119-60-25-20-46(32-54(60)87)73(106)71-84(115)97-69(79(110)90-26-9-28-99(3)4)52-36-48(101)37-58(104)64(52)51-31-44(18-23-56(51)102)67(81(112)98-71)94-82(113)68(47)95-83(114)70-53-38-50(39-59(105)65(53)88)118-61-33-45(19-24-57(61)103)66(89-2)80(111)93-55(78(109)96-70)30-42-16-21-49(117-62)22-17-42/h12-25,31-39,55,66-75,77,86,89,92,101-108H,7-11,26-30,40H2,1-6H3,(H,90,110)(H,91,116)(H,93,111)(H,94,113)(H,95,114)(H,96,109)(H,97,115)(H,98,112)/t55-,66-,67-,68-,69+,70+,71+,72-,73-,74-,75+,77+,86-/m1/s1

InChIKey

WWCRPILXUJCJJY-ODHOTXSQSA-N

Compound name

(1S,2R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-3-[(4-butylphenyl)methylamino]-6-[3-(dimethylamino)propylcarbamoyl]-4,5-dihydroxyoxan-2-yl]oxy-5,32-dichloro-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxamide

Related CIDs

• CID 16133946