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Substance Name: Gracillin
RN: 19083-00-2
InChIKey: YQEMAEKYNNOCBY-IEMDQPGHSA-N

Note

  • Spirostan glycoside from Tamus communis.

Molecular Formula

  • C45-H72-O17

Molecular Weight

  • 885.047
 
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Names and Synonyms

Name of Substance

  • Gracillin

Synonyms

  • CCRIS 4124
  • NSC 698787

Systematic Names

  • beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-
  • Gracillin

Registry Numbers

CAS Registry Number

  • 19083-00-2

System Generated Number

  • 0019083002

Structure Descriptors

InChI

1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1

InChIKey

YQEMAEKYNNOCBY-IEMDQPGHSA-N

Smiles

O1[C@H]([C@H](O)[C@H]([C@@H](O)[C@H]1CO)O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@H]([C@@H](C)O1)O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H]([C@@H]3CC=C2C1)C[C@H]1[C@@H]4[C@H](C)[C@]2(O1)CC[C@@H](C)CO2)C)C)CO)O