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Substance Name: Ristomycin A aglycone, 41-((4-((1,1'-biphenyl)-4-ylmethyl)-1-piperazinyl)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)propyl)amino)carbonyl)-N15-methyl-
RN: 562105-19-5
InChIKey: LQWOSZRJCRDFKO-HGRGKLNKSA-N

Molecular Formula

  • C104-H114-Cl2-N14-O21

Molecular Weight

  • 1967.0276
 
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Names and Synonyms

  • Ristomycin A aglycone, 41-((4-((1,1'-biphenyl)-4-ylmethyl)-1-piperazinyl)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)propyl)amino)carbonyl)-N15-methyl-

Registry Numbers

CAS Registry Number

  • 562105-19-5

System Generated Number

  • 0562105195

Structure Descriptors

InChI

1S/C104H114Cl2N14O21/c1-7-8-14-55-17-19-57(20-18-55)52-110-89-92(127)93(128)95(103(136)109-36-13-38-118(5)6)141-104(89)140-94-79-47-64-48-80(94)139-77-34-29-63(45-71(77)105)90(125)88-102(135)115-86(97(130)108-35-12-37-117(3)4)68-51-75(123)70(54-120-41-39-119(40-42-120)53-58-21-25-60(26-22-58)59-15-10-9-11-16-59)91(126)81(68)67-44-61(27-32-73(67)121)84(99(132)116-88)112-100(133)85(64)113-101(134)87-69-49-66(50-76(124)82(69)106)138-78-46-62(28-33-74(78)122)83(107-2)98(131)111-72(96(129)114-87)43-56-23-30-65(137-79)31-24-56/h9-11,15-34,44-51,72,83-90,92-93,95,104,107,110,121-128H,7-8,12-14,35-43,52-54H2,1-6H3,(H,108,130)(H,109,136)(H,111,131)(H,112,133)(H,113,134)(H,114,129)(H,115,135)(H,116,132)/t72-,83-,84-,85-,86+,87+,88+,89-,90-,92-,93+,95+,104-/m1/s1

InChIKey

LQWOSZRJCRDFKO-HGRGKLNKSA-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(c(c(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)CN1CCN(CC1)Cc1ccc(cc1)c1ccccc1)O)C(=O)NCCCN(C)C)O)C(=O)NCCCN(C)C)O)O