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Substance Name: Dihydroergovaline
RN: 3036-37-1
InChIKey: NQRDVLDEYJYWQR-SZGCSELGSA-N

Molecular Weight

  • 535.641
 
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Names and Synonyms

Name of Substance

  • Dihydroergovaline

Systematic Name

  • (5'alpha)-9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(1-methylethyl)ergotaman-3',6',18-trione

Registry Numbers

CAS Registry Number

  • 3036-37-1

System Generated Number

  • 0003036371

Structure Descriptors

InChI

1S/C29H37N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,13,15,17,19,21-22,24,30,38H,6,9-12,14H2,1-4H3,(H,31,35)/t17-,19-,21-,22+,24+,28-,29+/m1/s1

InChIKey

NQRDVLDEYJYWQR-SZGCSELGSA-N

Smiles

C1CC[C@H]2[C@@]3(N(C(=O)[C@@](O3)(NC(=O)[C@H]3C[N@@]([C@@H]4Cc5c6c(cccc6[C@@H]4C3)[nH]c5)C)C)[C@H](C(=O)N12)C(C)C)O