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Substance Name: Regelinol
RN: 109974-22-3
InChIKey: SRYDLKHOJXZMCJ-FLUPYHDASA-N

Note

  • From Tripterygium regelii.

Molecular Weight

  • 500.715
 
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Names and Synonyms

Name of Substance

  • Regelinol

Synonym

  • Methyl 3-oxo-22,23-dihydroxyurs-12-en-30-oic acid

Systematic Name

  • Urs-12-en-30-oic acid, 22,23-dihydroxy-3-oxo-, methyl ester, (4alpha,22alpha)-

Registry Numbers

CAS Registry Number

  • 109974-22-3

System Generated Number

  • 0109974223

Structure Descriptors

InChI

1S/C31H48O5/c1-18-19(26(35)36-7)16-24(34)28(3)14-15-30(5)20(25(18)28)8-9-22-27(2)12-11-23(33)29(4,17-32)21(27)10-13-31(22,30)6/h8,18-19,21-22,24-25,32,34H,9-17H2,1-7H3/t18-,19+,21+,22+,24-,25-,27-,28-,29-,30+,31+/m0/s1

InChIKey

SRYDLKHOJXZMCJ-FLUPYHDASA-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]2[C@]1(C)CO)C)C)C)O)C(=O)OC)C)C)=O