(1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2-Acetamido-2-deoxy-β-D-glucopyranosyl)oxy]-22-amino-5,15-dichloro-64-{[2-(decanoylamino)-2-deoxy-β-D-glucopyranosyl]oxy}-26,31,44,49-tetrahydroxy-47-(D-manno pyranosyloxy)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^3,6.2^14,17.2^19,34.1^8,12.1^23,27.1^29,33.1^41,45.0^10,37.0^46,51]hexahexaconta-3,5,8(64 ),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid

More details:

• Systematic name

  (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2-Acetamido-2-deoxy-beta-D-glucopyranosyl)oxy]-22-amino-5,15-dichloro-64-{[2-(decanoylamino)-2-deoxy-beta-D-glucopyranosyl]oxy}-26,31,44,49-tetrahydroxy-47-(D-manno pyranosyloxy)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2~3,6~.2~14,17~.2~19,34~.1~8,12~.1~23,27~.1~29,33~.1~41,45~.0~10,37~.0~46,51~]hexahexaconta-3,5,8(64 ),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid

• SMILES

  CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](CC6=CC(Cl)=C(C=C6)OC6C=C4C=C(OC4C=CC2=CC=4Cl)C=6O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)CCCCCCCCC)NC(=O)[C@H](N)C2=CC(OC4C=C(O)C=C5C=4)=C(O)C=C2)C2=CC(C4C(=CC(O)=CC=4[C@H](NC3=O)C(O)=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)=C(O)C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O

• Std. InChi

  InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88?/m1/s1

• Std. InChIKey

  BJNLLBUOHPVGFT-CAYRISATSA-N

• Cite this record

  CSID:78430443, http://www.chemspider.com/Chemical-Structure.78430443.html (accessed 13:14, Apr 26, 2024)