(1s,2r,18r,19r,22s,25r,28r,40s)-2-[(2r,4s,5r,6s)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(3r,4s,5s,6r)-3-[(2r,4s,5r,6s)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-36-[(dodecylamino)methyl]-18,32,35,37-tetrahydroxy-19-[[(2r)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34,36,38,46-pentadecaene-40-carboxylic acid

Structural Information

Molecular Formula

C₈₆H₁₁₆ClN₁₁O₂₆

SMILES

CCCCCCCCCCCCNCC1=C(C=C2[C@H](NC(=O)[C@@H]3[C@@H](C4=CC=C(C=C4)OC5=C(C6=CC(=C5)[C@H](C(=O)N[C@H](C7=CC(=C(C=C7)O)C2=C1O)C(=O)N3)NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C8=CC(=C(O6)C=C8)Cl)O)NC(=O)[C@@H](CC(C)C)NC)CC(=O)N)OC9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)C(=O)O)O

InChI

InChI=1S/C86H116ClN11O26/c1-9-10-11-12-13-14-15-16-17-18-27-92-37-49-54(101)33-48-62(69(49)104)47-29-43(21-25-53(47)100)63-79(111)98-67(82(114)96-65(48)83(115)116)72(122-60-35-85(6,89)75(107)40(4)117-60)42-19-23-46(24-20-42)119-56-31-45-32-57(73(56)124-84-74(71(106)70(105)58(38-99)121-84)123-61-36-86(7,90)76(108)41(5)118-61)120-55-26-22-44(30-50(55)87)68(103)66(97-77(109)51(91-8)28-39(2)3)81(113)93-52(34-59(88)102)78(110)94-64(45)80(112)95-63/h19-26,29-33,39-41,51-52,58,60-61,63-68,70-72,74-76,84,91-92,99-101,103-108H,9-18,27-28,34-38,89-90H2,1-8H3,(H2,88,102)(H,93,113)(H,94,110)(H,95,112)(H,96,114)(H,97,109)(H,98,111)(H,115,116)/t40-,41-,51+,52-,58+,60-,61-,63+,64+,65-,66+,67-,68+,70+,71-,72+,74+,75-,76-,84?,85-,86-/m0/s1

InChIKey

MRQMCRQXBULVBS-KIAPSTTNSA-N

Compound name

(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-36-[(dodecylamino)methyl]-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34,36,38,46-pentadecaene-40-carboxylic acid

Related CIDs

• CID 6481096