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Substance Name: Daturaolone
RN: 41498-80-0
InChIKey: YCTXVPCDHZMBHX-QCDSSADQSA-N

Note

  • Pentacyclic triterpene isolated from Datura innoxia Mill. (Solanaceae).

Molecular Formula

  • C30-H48-O2

Molecular Weight

  • 440.707
 
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Names and Synonyms

Name of Substance

  • Daturaolone

Systematic Name

  • Olean-12-en-3-one, 6-hydroxy-, (6beta)-

Registry Numbers

CAS Registry Number

  • 41498-80-0

System Generated Number

  • 0041498800

Structure Descriptors

InChI

1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-22,24,31H,10-18H2,1-8H3/t20-,21+,22+,24-,27+,28+,29+,30+/m0/s1

InChIKey

YCTXVPCDHZMBHX-QCDSSADQSA-N

Smiles

C1=2[C@@]([C@@]3([C@@H]([C@@]4(CCC(C([C@@H]4[C@@H](C3)O)(C)C)=O)C)CC2)C)(CC[C@@]2(CCC(C[C@@H]12)(C)C)C)C