Catalog Number:
AG00GWMA
Chemical Name:
Ristomycin A aglycone, 34-O-2-(acetylamino)-2-deoxy-.beta.-D-glucopyranosyl-22,31-dichloro-7-demethyl-64-O-demethyl-19-deoxy-56-O-2-deoxy-2-(8-methyl-1-oxononyl)amino-.beta.-D-glucopyranosyl-42-O-.alpha.-D-mannopyranosyl-
CAS Number:
91032-26-7
Molecular Formula:
C88H97Cl2N9O33
Molecular Weight:
1879.6583
MDL Number:
MFCD01750325
IUPAC 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-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-carboxylic acid
InChI:
InChI=1S/C88H97Cl2N9O33/c1-33(2)8-6-4-5-7-9-60(108)94-68-74(113)71(110)58(31-101)129-87(68)132-78-55-25-40-26-56(78)126-52-17-13-38(23-47(52)90)77(131-86-67(92-34(3)103)73(112)70(109)57(30-100)128-86)69-84(121)98-66(85(122)123)45-28-42(105)29-54(127-88-76(115)75(114)72(111)59(32-102)130-88)61(45)44-22-37(12-14-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-20-41(104)27-43(21-39)124-53-24-36(11-15-50(53)107)62(91)80(117)93-48(79(116)95-64)19-35-10-16-51(125-55)46(89)18-35/h10-18,20-29,33,48,57-59,62-77,86-88,100-102,104-107,109-115H,4-9,19,30-32,91H2,1-3H3,(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
InChI Key:
GHOXVFYORXUCPY-PKMGYIMSSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)C[C@@H]2C(=O)N[C@H](C(=O)N[C@H]4C(=O)N[C@H]4C(=O)N[C@@H]([C@@H](c5ccc(O3)c(Cl)c5)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3NC(=O)C)O)O)C(=O)N[C@@H](c3c(c5cc4ccc5O)c(cc(c3)O)O[C@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)C(=O)O)c3cc(O)cc(c3)Oc3cc([C@H](C(=O)N2)N)ccc3O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)CCCCCCC(C)C
UNII:
9V7Z6HDK93
