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Substance Name: Ristomycin A aglycone, 56-O-(2-(((4-butylphenyl)methyl)amino)-N-(3-(dimethylamino)propyl)-betaD-glucopyranuronamidosyl)-5,31-dichloro-38-de(methoxycarbonyl)-7-demethyl-19-deoxy-38-(((3-(dimethylamino)propyl)amino)carbonyl)-N15-methyl-
RN: 562105-17-3
InChIKey: WWCRPILXUJCJJY-ODHOTXSQSA-N

Molecular Formula

  • C86-H94-Cl2-N12-O21

Molecular Weight

  • 1702.6576
 
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Names and Synonyms

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

Registry Numbers

CAS Registry Number

  • 562105-17-3

System Generated Number

  • 0562105173

Structure Descriptors

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

Smiles

CCCCc1ccc(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)NC)O)O)C(=O)NCCCN(C)C)O)C(=O)NCCCN(C)C)O)O