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Substance Name: Ristomycin A aglycone, N15-((4-butoxyphenyl)methyl)-56-O-(2-(((4-butoxyphenyl)methyl)amino)-N-(3-(dimethylamino)propyl)-betaD-glucopyranuronamidosyl)-5,31-dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-38-(((3-(dimethylamino)carbonyl)-N15-methyl-
RN: 562105-16-2
InChIKey: UZBILFDARIZKEX-CAWYPROLSA-N

Molecular Formula

  • C97-H108-Cl2-N12-O23

Molecular Weight

  • 1880.8872
 
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Names and Synonyms

  • Ristomycin A aglycone, N15-((4-butoxyphenyl)methyl)-56-O-(2-(((4-butoxyphenyl)methyl)amino)-N-(3-(dimethylamino)propyl)-betaD-glucopyranuronamidosyl)-5,31-dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-38-(((3-(dimethylamino)carbonyl)-N15-methyl-

Registry Numbers

CAS Registry Number

  • 562105-16-2

System Generated Number

  • 0562105162

Structure Descriptors

InChI

1S/C97H108Cl2N12O23/c1-8-10-36-128-58-23-16-51(17-24-58)48-102-82-85(118)86(119)88(96(127)101-33-13-35-110(5)6)134-97(82)133-87-73-42-56-43-74(87)132-71-31-22-55(40-65(71)98)84(117)81-94(125)107-79(90(121)100-32-12-34-109(3)4)63-44-57(112)45-69(115)75(63)62-39-53(20-29-67(62)113)77(91(122)108-81)104-92(123)78(56)105-93(124)80-64-46-61(47-70(116)76(64)99)131-72-41-54(21-30-68(72)114)83(111(7)49-52-18-25-59(26-19-52)129-37-11-9-2)95(126)103-66(89(120)106-80)38-50-14-27-60(130-73)28-15-50/h14-31,39-47,66,77-86,88,97,102,112-119H,8-13,32-38,48-49H2,1-7H3,(H,100,121)(H,101,127)(H,103,126)(H,104,123)(H,105,124)(H,106,120)(H,107,125)(H,108,122)/t66-,77-,78-,79+,80+,81+,82-,83-,84-,85-,86+,88+,97-/m1/s1

InChIKey

UZBILFDARIZKEX-CAWYPROLSA-N

Smiles

CCCCOc1ccc(cc1)CN[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3c4cc5cc3Oc6ccc(cc6Cl)[C@H]([C@H]7C(=O)N[C@@H](c8cc(cc(c8-c9cc(ccc9O)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)[C@@H]1c2cc(cc(c2Cl)O)Oc2cc(ccc2O)[C@H](C(=O)N[C@H](Cc2ccc(cc2)O4)C(=O)N1)N(C)Cc1ccc(cc1)OCCCC)O)O)C(=O)NCCCN(C)C)O)C(=O)NCCCN(C)C)O)O