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Substance Name: Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)-
RN: 71005-03-3
InChIKey: VMOKJGJGRYOYST-UHFFFAOYSA-N

Molecular Formula

  • C37-H52-N9-O17-P3-S

Molecular Weight

  • 1019.85
 
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Names and Synonyms

  • Ergoline-8-carbothioic acid, 6-methyl-, S-ester with coenzyme A, (8beta)-

Registry Numbers

CAS Registry Number

  • 71005-03-3

System Generated Number

  • 0071005033

Structure Descriptors

InChI

1S/C37H52N9O17P3S/c1-37(2,16-60-66(57,58)63-65(55,56)59-15-25-30(62-64(52,53)54)29(48)35(61-25)46-18-44-28-32(38)42-17-43-33(28)46)31(49)34(50)40-8-7-26(47)39-9-10-67-36(51)20-11-22-21-5-4-6-23-27(21)19(13-41-23)12-24(22)45(3)14-20/h4-6,13,17-18,20,22,24-25,29-31,35,41,48-49H,7-12,14-16H2,1-3H3,(H,39,47)(H,40,50)(H,55,56)(H,57,58)(H2,38,42,43)(H2,52,53,54)

InChIKey

VMOKJGJGRYOYST-UHFFFAOYSA-N

Smiles

c12c3c(C[C@@H]4[N@@](C[C@@H](C[C@@H]4c3ccc2)C(SCCNC(CCNC([C@@H](C(CO[P@@](O[P@@](OC[C@@H]2O[C@@H]([C@@H](O)[C@@H]2OP(O)(=O)O)n2cnc3c(ncnc23)N)(O)=O)(O)=O)(C)C)O)=O)=O)=O)C)c[nH]1