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Substance Name: Regelin
RN: 109974-21-2
InChIKey: YQPSLCRGQUNTRC-KHCAKLRYSA-N

Note

  • From Tripterygium regelii.

Molecular Weight

  • 484.716
 
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Names and Synonyms

Name of Substance

  • Regelin

Synonyms

  • Methyl 3-oxo-22-hydroxyurs-12-en-30-oic acid
  • Regelin C

Systematic Name

  • Urs-12-en-30-oic acid, 22-hydroxy-3-oxo-, methyl ester, (22alpha)-

Registry Numbers

CAS Registry Number

  • 109974-21-2

System Generated Number

  • 0109974212

Structure Descriptors

InChI

1S/C31H48O4/c1-18-19(26(34)35-8)17-24(33)29(5)15-16-30(6)20(25(18)29)9-10-22-28(4)13-12-23(32)27(2,3)21(28)11-14-31(22,30)7/h9,18-19,21-22,24-25,33H,10-17H2,1-8H3/t18-,19+,21?,22+,24-,25+,28-,29-,30+,31+/m0/s1

InChIKey

YQPSLCRGQUNTRC-KHCAKLRYSA-N

Smiles

C1(CC[C@@]2([C@H]3CC=C4[C@H]5[C@H]([C@@H](C[C@@H]([C@@]5(CC[C@@]4([C@@]3(CC[C@@H]2C1(C)C)C)C)C)O)C(=O)OC)C)C)=O