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Substance Name: Esperamicin A1B
RN: 88895-06-1
InChIKey: YMFOVOMSFHRXAM-UQUNMCMYSA-N

Molecular Formula

  • C58-H78-N4-O22-S4

Molecular Weight

  • 1311.5242
 
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Names and Synonyms

Results Name

  • Esperamicin A1B

Synonym

  • Esperamicin A1B

Systematic Name

  • Carbamic acid, (8-((4,6-dideoxy-2-O-(2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl)-4-(((2,6-dideoxy-4S-methyl-4-thio-beta-D-ribo-hexopyranosyl)oxy)amino)-beta-D-glucopyranosyl)oxy)-12-((2,6-dideoxy-3-O-(4,5-dimethoxy-2-((2-methoxy-1-oxo-2-propenyl)amino)benzoyl)-alpha-L-lyso-hexopyranosyl)oxy)-1-hydroxy-13-(2-(methyltrithio)ethylidene)-11-oxobicyclo(7.3.1)trideca-4,9-diene-2,6-diyn-10-yl)-, methyl ester, (1R-(1R*,4Z,8S*,12S*,13E))-

Registry Numbers

CAS Registry Number

  • 88895-06-1

System Generated Number

  • 0088895061

Structure Descriptors

InChI

1S/C58H78N4O22S4/c1-13-59-35-27-76-42(25-38(35)72-7)82-51-49(65)46(62-84-44-24-36(63)52(85-11)30(4)78-44)28(2)79-56(51)81-37-18-16-14-15-17-20-58(70)33(19-21-87-88-86-12)45(37)47(61-57(69)75-10)50(66)53(58)83-43-26-41(48(64)29(3)77-43)80-55(68)32-22-39(73-8)40(74-9)23-34(32)60-54(67)31(5)71-6/h14-15,19,22-23,28-30,35-38,41-44,46,48-49,51-53,56,59,62-65,70H,5,13,21,24-27H2,1-4,6-12H3,(H,60,67)(H,61,69)/b15-14-,33-19+/t28?,29-,30+,35-,36-,37?,38-,41-,42?,43-,44?,46-,48+,49+,51-,52-,53?,56-,58?/m0/s1

InChIKey

YMFOVOMSFHRXAM-UQUNMCMYSA-N

Smiles

CCN[C@H]1COC(C[C@@H]1OC)O[C@H]2[C@@H]([C@H](C(O[C@H]2OC3C#C/C=C\C#CC\4(C(C(=O)C(=C3/C4=C\CSSSC)NC(=O)OC)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)OC(=O)c6cc(c(cc6NC(=O)C(=C)OC)OC)OC)O)C)NOC7C[C@@H]([C@H]([C@H](O7)C)SC)O)O