Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Ergotinine
RN: 8006-08-4
UNII: J6AIY5049X
InChIKey: QOTUIZVGUVLMNQ-GJLSPIEVSA-N

Molecular Weight

  • 1747.1081
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • Ergotinine

Synonym

  • UNII-J6AIY5049X

Systematic Name

  • Ergotoxinine

Registry Numbers

CAS Registry Number

  • 8006-08-4

FDA UNII

  • J6AIY5049X

System Generated Number

  • 0008006084

Structure Descriptors

InChI

1S/C35H39N5O5.C32H41N5O5.C31H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41);6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38);6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t23?,27-,28+,29+,34-,35+;20?,24-,25+,26+,31-,32+;19?,23-,24+,26+,30-,31+/m111/s1

InChIKey

QOTUIZVGUVLMNQ-GJLSPIEVSA-N

Smiles

CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)C3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C.CC(C)[C@@H]8N9C(=O)[C@](NC(=O)C%10CN(C)[C@@H]%11Cc%12c[nH]c%13cccc(C%11=C%10)c%12%13)(O[C@@]9(O)[C@@H]%14CCCN%14C8=O)C(C)C.CC(C)[C@@]%15(NC(=O)C%16CN(C)[C@@H]%17Cc%18c[nH]c%19cccc(C%17=C%16)c%18%19)O[C@@]%20(O)[C@@H]%21CCCN%21C(=O)[C@H](Cc%22ccccc%22)N%20C%15=O